3-(1,1-difluoroethoxy)-4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;[4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]phenyl]urea;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(2-methylpropyl)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[5,4-h]isoquinolin-2-ylamino)benzamide

C115H104F2N28O7S6 — CID 162034306

About 3-(1,1-difluoroethoxy)-4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;[4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]phenyl]urea;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(2-methylpropyl)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[5,4-h]isoquinolin-2-ylamino)benzamide

3-(1,1-difluoroethoxy)-4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;[4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]phenyl]urea;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(2-methylpropyl)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[5,4-h]isoquinolin-2-ylamino)benzamide (PubChem CID 162034306) has the molecular formula C115H104F2N28O7S6 and a molecular weight of 2220.68 g/mol. Its IUPAC name is 3-(1,1-difluoroethoxy)-4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;[4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]phenyl]urea;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(2-methylpropyl)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[5,4-h]isoquinolin-2-ylamino)benzamide.

Molecular Properties

• Compound Name: 3-(1,1-difluoroethoxy)-4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;[4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]phenyl]urea;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(2-methylpropyl)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[5,4-h]isoquinolin-2-ylamino)benzamide
• PubChem CID: 162034306
• Molecular Formula: C115H104F2N28O7S6
• Molecular Weight: 2220.68 g/mol
• Exact Mass: 2218.69
• IUPAC Name: 3-(1,1-difluoroethoxy)-4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;[4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]phenyl]urea;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(2-methylpropyl)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[5,4-h]isoquinolin-2-ylamino)benzamide
• SMILES: CC(C)Cc1ccc(C(N)=O)cc1Nc1nc2c(ccc3c2ncn3C)s1.CC(C)Cc1ccc(C(N)=O)cc1Nc1nc2c(ccc3ccncc32)s1.CC(C)Cc1ccc(C(N)=O)cc1Nc1nc2c(ccc3cnccc32)s1.COc1ccc(C#N)cc1Nc1nc2c(ccc3c2ccn3C)s1.COc1ccc(NC(N)=O)cc1Nc1nc2c(ccc3c2ncn3C)s1.Cn1cnc2c3nc(Nc4ccc(C#N)cc4OC(C)(F)F)sc3ccc21
• InChI: InChI=1S/2C21H20N4OS.C20H21N5OS.C18H13F2N5OS.C18H14N4OS.C17H16N6O2S/c1-12(2)9-14-3-4-15(20(22)26)10-17(14)24-21-25-19-16-11-23-8-7-13(16)5-6-18(19)27-21;1-12(2)9-13-3-4-14(20(22)26)10-17(13)24-21-25-19-16-7-8-23-11-15(16)5-6-18(19)27-21;1-11(2)8-12-4-5-13(19(21)26)9-14(12)23-20-24-18-16(27-20)7-6-15-17(18)22-10-25(15)3;1-18(19,20)26-13-7-10(8-21)3-4-11(13)23-17-24-16-14(27-17)6-5-12-15(16)22-9-25(12)2;1-22-8-7-12-14(22)4-6-16-17(12)21-18(24-16)20-13-9-11(10-19)3-5-15(13)23-2;1-23-8-19-14-11(23)4-6-13-15(14)22-17(26-13)21-10-7-9(20-16(18)24)3-5-12(10)25-2/h2*3-8,10-12H,9H2,1-2H3,(H2,22,26)(H,24,25);4-7,9-11H,8H2,1-3H3,(H2,21,26)(H,23,24);3-7,9H,1-2H3,(H,23,24);3-9H,1-2H3,(H,20,21);3-8H,1-2H3,(H,21,22)(H3,18,20,24)
• InChIKey: YWLCEIVDTAQLNB-UHFFFAOYSA-N
• XLogP: 26.62
• TPSA: 493.35 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 36
• Rotatable Bonds: 26
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2220.68
LogP ≤ 5	26.62
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethoxy)-4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;[4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]phenyl]urea;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(2-methylpropyl)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[5,4-h]isoquinolin-2-ylamino)benzamide?

The IUPAC name of 3-(1,1-difluoroethoxy)-4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;[4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]phenyl]urea;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(2-methylpropyl)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[5,4-h]isoquinolin-2-ylamino)benzamide (CID 162034306) is 3-(1,1-difluoroethoxy)-4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;[4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]phenyl]urea;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(2-methylpropyl)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[5,4-h]isoquinolin-2-ylamino)benzamide.

What is the SMILES notation for 3-(1,1-difluoroethoxy)-4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;[4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]phenyl]urea;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(2-methylpropyl)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[5,4-h]isoquinolin-2-ylamino)benzamide?

The canonical SMILES for 3-(1,1-difluoroethoxy)-4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;[4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]phenyl]urea;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(2-methylpropyl)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[5,4-h]isoquinolin-2-ylamino)benzamide is CC(C)Cc1ccc(C(N)=O)cc1Nc1nc2c(ccc3c2ncn3C)s1.CC(C)Cc1ccc(C(N)=O)cc1Nc1nc2c(ccc3ccncc32)s1.CC(C)Cc1ccc(C(N)=O)cc1Nc1nc2c(ccc3cnccc32)s1.COc1ccc(C#N)cc1Nc1nc2c(ccc3c2ccn3C)s1.COc1ccc(NC(N)=O)cc1Nc1nc2c(ccc3c2ncn3C)s1.Cn1cnc2c3nc(Nc4ccc(C#N)cc4OC(C)(F)F)sc3ccc21.

What is the InChIKey of 3-(1,1-difluoroethoxy)-4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;[4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]phenyl]urea;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(2-methylpropyl)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[5,4-h]isoquinolin-2-ylamino)benzamide?

The InChIKey is YWLCEIVDTAQLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H20N4OS.C20H21N5OS.C18H13F2N5OS.C18H14N4OS.C17H16N6O2S/c1-12(2)9-14-3-4-15(20(22)26)10-17(14)24-21-25-19-16-11-23-8-7-13(16)5-6-18(19)27-21;1-12(2)9-13-3-4-14(20(22)26)10-17(13)24-21-25-19-16-7-8-23-11-15(16)5-6-18(19)27-21;1-11(2)8-12-4-5-13(19(21)26)9-14(12)23-20-24-18-16(27-20)7-6-15-17(18)22-10-25(15)3;1-18(19,20)26-13-7-10(8-21)3-4-11(13)23-17-24-16-14(27-17)6-5-12-15(16)22-9-25(12)2;1-22-8-7-12-14(22)4-6-16-17(12)21-18(24-16)20-13-9-11(10-19)3-5-15(13)23-2;1-23-8-19-14-11(23)4-6-13-15(14)22-17(26-13)21-10-7-9(20-16(18)24)3-5-12(10)25-2/h2*3-8,10-12H,9H2,1-2H3,(H2,22,26)(H,24,25);4-7,9-11H,8H2,1-3H3,(H2,21,26)(H,23,24);3-7,9H,1-2H3,(H,23,24);3-9H,1-2H3,(H,20,21);3-8H,1-2H3,(H,21,22)(H3,18,20,24).

What are the key properties of 3-(1,1-difluoroethoxy)-4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;[4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]phenyl]urea;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(2-methylpropyl)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[5,4-h]isoquinolin-2-ylamino)benzamide?

3-(1,1-difluoroethoxy)-4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;[4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]phenyl]urea;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(2-methylpropyl)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[5,4-h]isoquinolin-2-ylamino)benzamide has a molecular weight of 2220.68 g/mol, XLogP of 26.62, 26 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-difluoroethoxy)-4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile;[4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]phenyl]urea;4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(2-methylpropyl)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[4,5-f]isoquinolin-2-ylamino)benzamide;4-(2-methylpropyl)-3-([1,3]thiazolo[5,4-h]isoquinolin-2-ylamino)benzamide is sourced from PubChem (CID 162034306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).