3-(4-chloro-1,3-benzothiazol-2-yl)-7-[[2-hydroxyethyl(methyl)amino]methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(4-hydroxypiperidin-1-yl)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]chromen-2-one;3-(2-methylpyrimidin-4-yl)-7-piperazin-1-ylchromen-2-one

C81H71Cl3N10O11S3 — CID 159460008

About 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[[2-hydroxyethyl(methyl)amino]methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(4-hydroxypiperidin-1-yl)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]chromen-2-one;3-(2-methylpyrimidin-4-yl)-7-piperazin-1-ylchromen-2-one

3-(4-chloro-1,3-benzothiazol-2-yl)-7-[[2-hydroxyethyl(methyl)amino]methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(4-hydroxypiperidin-1-yl)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]chromen-2-one;3-(2-methylpyrimidin-4-yl)-7-piperazin-1-ylchromen-2-one (PubChem CID 159460008) has the molecular formula C81H71Cl3N10O11S3 and a molecular weight of 1563.08 g/mol. Its IUPAC name is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[[2-hydroxyethyl(methyl)amino]methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(4-hydroxypiperidin-1-yl)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]chromen-2-one;3-(2-methylpyrimidin-4-yl)-7-piperazin-1-ylchromen-2-one.

Molecular Properties

• Compound Name: 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[[2-hydroxyethyl(methyl)amino]methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(4-hydroxypiperidin-1-yl)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]chromen-2-one;3-(2-methylpyrimidin-4-yl)-7-piperazin-1-ylchromen-2-one
• PubChem CID: 159460008
• Molecular Formula: C81H71Cl3N10O11S3
• Molecular Weight: 1563.08 g/mol
• Exact Mass: 1560.35
• IUPAC Name: 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[[2-hydroxyethyl(methyl)amino]methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(4-hydroxypiperidin-1-yl)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]chromen-2-one;3-(2-methylpyrimidin-4-yl)-7-piperazin-1-ylchromen-2-one
• SMILES: CN(CCO)Cc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1.Cc1nccc(-c2cc3ccc(N4CCNCC4)cc3oc2=O)n1.O=c1oc2cc(CN3CCC(O)C3)ccc2cc1-c1nc2c(Cl)cccc2s1.O=c1oc2cc(CN3CCC(O)CC3)ccc2cc1-c1nc2c(Cl)cccc2s1
• InChI: InChI=1S/C22H19ClN2O3S.C21H17ClN2O3S.C20H17ClN2O3S.C18H18N4O2/c23-17-2-1-3-19-20(17)24-21(29-19)16-11-14-5-4-13(10-18(14)28-22(16)27)12-25-8-6-15(26)7-9-25;22-16-2-1-3-18-19(16)23-20(28-18)15-9-13-5-4-12(8-17(13)27-21(15)26)10-24-7-6-14(25)11-24;1-23(7-8-24)11-12-5-6-13-10-14(20(25)26-16(13)9-12)19-22-18-15(21)3-2-4-17(18)27-19;1-12-20-5-4-16(21-12)15-10-13-2-3-14(11-17(13)24-18(15)23)22-8-6-19-7-9-22/h1-5,10-11,15,26H,6-9,12H2;1-5,8-9,14,25H,6-7,10-11H2;2-6,9-10,24H,7-8,11H2,1H3;2-5,10-11,19H,6-9H2,1H3
• InChIKey: LULXRPNVXMYXRX-UHFFFAOYSA-N
• XLogP: 15.08
• TPSA: 270.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1563.08
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

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-[[2-hydroxyethyl(methyl)amino]methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(4-hydroxypiperidin-1-yl)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]chromen-2-one;3-(2-methylpyrimidin-4-yl)-7-piperazin-1-ylchromen-2-one?

The IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[[2-hydroxyethyl(methyl)amino]methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(4-hydroxypiperidin-1-yl)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]chromen-2-one;3-(2-methylpyrimidin-4-yl)-7-piperazin-1-ylchromen-2-one (CID 159460008) is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[[2-hydroxyethyl(methyl)amino]methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(4-hydroxypiperidin-1-yl)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]chromen-2-one;3-(2-methylpyrimidin-4-yl)-7-piperazin-1-ylchromen-2-one.

What is the SMILES notation for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[[2-hydroxyethyl(methyl)amino]methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(4-hydroxypiperidin-1-yl)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]chromen-2-one;3-(2-methylpyrimidin-4-yl)-7-piperazin-1-ylchromen-2-one?

The canonical SMILES for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[[2-hydroxyethyl(methyl)amino]methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(4-hydroxypiperidin-1-yl)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]chromen-2-one;3-(2-methylpyrimidin-4-yl)-7-piperazin-1-ylchromen-2-one is CN(CCO)Cc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1.Cc1nccc(-c2cc3ccc(N4CCNCC4)cc3oc2=O)n1.O=c1oc2cc(CN3CCC(O)C3)ccc2cc1-c1nc2c(Cl)cccc2s1.O=c1oc2cc(CN3CCC(O)CC3)ccc2cc1-c1nc2c(Cl)cccc2s1.

What is the InChIKey of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[[2-hydroxyethyl(methyl)amino]methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(4-hydroxypiperidin-1-yl)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]chromen-2-one;3-(2-methylpyrimidin-4-yl)-7-piperazin-1-ylchromen-2-one?

The InChIKey is LULXRPNVXMYXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3S.C21H17ClN2O3S.C20H17ClN2O3S.C18H18N4O2/c23-17-2-1-3-19-20(17)24-21(29-19)16-11-14-5-4-13(10-18(14)28-22(16)27)12-25-8-6-15(26)7-9-25;22-16-2-1-3-18-19(16)23-20(28-18)15-9-13-5-4-12(8-17(13)27-21(15)26)10-24-7-6-14(25)11-24;1-23(7-8-24)11-12-5-6-13-10-14(20(25)26-16(13)9-12)19-22-18-15(21)3-2-4-17(18)27-19;1-12-20-5-4-16(21-12)15-10-13-2-3-14(11-17(13)24-18(15)23)22-8-6-19-7-9-22/h1-5,10-11,15,26H,6-9,12H2;1-5,8-9,14,25H,6-7,10-11H2;2-6,9-10,24H,7-8,11H2,1H3;2-5,10-11,19H,6-9H2,1H3.

What are the key properties of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[[2-hydroxyethyl(methyl)amino]methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(4-hydroxypiperidin-1-yl)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]chromen-2-one;3-(2-methylpyrimidin-4-yl)-7-piperazin-1-ylchromen-2-one?

3-(4-chloro-1,3-benzothiazol-2-yl)-7-[[2-hydroxyethyl(methyl)amino]methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(4-hydroxypiperidin-1-yl)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]chromen-2-one;3-(2-methylpyrimidin-4-yl)-7-piperazin-1-ylchromen-2-one has a molecular weight of 1563.08 g/mol, XLogP of 15.08, 13 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[[2-hydroxyethyl(methyl)amino]methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(4-hydroxypiperidin-1-yl)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]chromen-2-one;3-(2-methylpyrimidin-4-yl)-7-piperazin-1-ylchromen-2-one is sourced from PubChem (CID 159460008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).