3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(1-hydroxypropan-2-ylamino)methyl]chromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one

C105H90ClF12N17O11S2 — CID 158027426

About 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(1-hydroxypropan-2-ylamino)methyl]chromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one

3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(1-hydroxypropan-2-ylamino)methyl]chromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one (PubChem CID 158027426) has the molecular formula C105H90ClF12N17O11S2 and a molecular weight of 2093.55 g/mol. Its IUPAC name is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(1-hydroxypropan-2-ylamino)methyl]chromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one.

Molecular Properties

• Compound Name: 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(1-hydroxypropan-2-ylamino)methyl]chromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one
• PubChem CID: 158027426
• Molecular Formula: C105H90ClF12N17O11S2
• Molecular Weight: 2093.55 g/mol
• Exact Mass: 2091.59
• IUPAC Name: 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(1-hydroxypropan-2-ylamino)methyl]chromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one
• SMILES: CC(CO)NCc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1.CC1(C)CN(c2ccc3cc(-c4cn5ccc(C(F)(F)F)cc5n4)c(=O)oc3c2)CCN1.C[C@@H]1CN(c2ccc3cc(-c4cn5ccc(C(F)(F)F)cc5n4)c(=O)oc3c2)CCN1.C[C@H]1CN(c2ccc3cc(-c4cn5ccc(C(F)(F)F)cc5n4)c(=O)oc3c2)CCN1.O=c1oc2cc(N3C[C@@H]4C[C@H]3CN4)ccc2cc1-c1nc(C(F)(F)F)cs1
• InChI: InChI=1S/C23H21F3N4O2.2C22H19F3N4O2.C20H17ClN2O3S.C18H14F3N3O2S/c1-22(2)13-30(8-6-27-22)16-4-3-14-9-17(21(31)32-19(14)11-16)18-12-29-7-5-15(23(24,25)26)10-20(29)28-18;2*1-13-11-28(7-5-26-13)16-3-2-14-8-17(21(30)31-19(14)10-16)18-12-29-6-4-15(22(23,24)25)9-20(29)27-18;1-11(10-24)22-9-12-5-6-13-8-14(20(25)26-16(13)7-12)19-23-18-15(21)3-2-4-17(18)27-19;19-18(20,21)15-8-27-16(23-15)13-3-9-1-2-11(5-14(9)26-17(13)25)24-7-10-4-12(24)6-22-10/h3-5,7,9-12,27H,6,8,13H2,1-2H3;2*2-4,6,8-10,12-13,26H,5,7,11H2,1H3;2-8,11,22,24H,9-10H2,1H3;1-3,5,8,10,12,22H,4,6-7H2/t;2*13-;;10-,12-/m.10.0/s1
• InChIKey: FGTPYIAIBSJDRK-SMTLCGTESA-N
• XLogP: 19.84
• TPSA: 322.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 13
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2093.55
LogP ≤ 5	19.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(1-hydroxypropan-2-ylamino)methyl]chromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one?

The IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(1-hydroxypropan-2-ylamino)methyl]chromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one (CID 158027426) is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(1-hydroxypropan-2-ylamino)methyl]chromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one.

What is the SMILES notation for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(1-hydroxypropan-2-ylamino)methyl]chromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one?

The canonical SMILES for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(1-hydroxypropan-2-ylamino)methyl]chromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one is CC(CO)NCc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1.CC1(C)CN(c2ccc3cc(-c4cn5ccc(C(F)(F)F)cc5n4)c(=O)oc3c2)CCN1.C[C@@H]1CN(c2ccc3cc(-c4cn5ccc(C(F)(F)F)cc5n4)c(=O)oc3c2)CCN1.C[C@H]1CN(c2ccc3cc(-c4cn5ccc(C(F)(F)F)cc5n4)c(=O)oc3c2)CCN1.O=c1oc2cc(N3C[C@@H]4C[C@H]3CN4)ccc2cc1-c1nc(C(F)(F)F)cs1.

What is the InChIKey of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(1-hydroxypropan-2-ylamino)methyl]chromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one?

The InChIKey is FGTPYIAIBSJDRK-SMTLCGTESA-N. The full InChI is InChI=1S/C23H21F3N4O2.2C22H19F3N4O2.C20H17ClN2O3S.C18H14F3N3O2S/c1-22(2)13-30(8-6-27-22)16-4-3-14-9-17(21(31)32-19(14)11-16)18-12-29-7-5-15(23(24,25)26)10-20(29)28-18;2*1-13-11-28(7-5-26-13)16-3-2-14-8-17(21(30)31-19(14)10-16)18-12-29-6-4-15(22(23,24)25)9-20(29)27-18;1-11(10-24)22-9-12-5-6-13-8-14(20(25)26-16(13)7-12)19-23-18-15(21)3-2-4-17(18)27-19;19-18(20,21)15-8-27-16(23-15)13-3-9-1-2-11(5-14(9)26-17(13)25)24-7-10-4-12(24)6-22-10/h3-5,7,9-12,27H,6,8,13H2,1-2H3;2*2-4,6,8-10,12-13,26H,5,7,11H2,1H3;2-8,11,22,24H,9-10H2,1H3;1-3,5,8,10,12,22H,4,6-7H2/t;2*13-;;10-,12-/m.10.0/s1.

What are the key properties of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(1-hydroxypropan-2-ylamino)methyl]chromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one?

3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(1-hydroxypropan-2-ylamino)methyl]chromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one has a molecular weight of 2093.55 g/mol, XLogP of 19.84, 13 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(1-hydroxypropan-2-ylamino)methyl]chromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one is sourced from PubChem (CID 158027426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).