3-(1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one;7-piperazin-1-yl-3-pyridin-3-ylchromen-2-one

C97H84Cl2F3N11O10S3 — CID 159474481

About 3-(1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one;7-piperazin-1-yl-3-pyridin-3-ylchromen-2-one

3-(1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one;7-piperazin-1-yl-3-pyridin-3-ylchromen-2-one (PubChem CID 159474481) has the molecular formula C97H84Cl2F3N11O10S3 and a molecular weight of 1787.91 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one;7-piperazin-1-yl-3-pyridin-3-ylchromen-2-one.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one;7-piperazin-1-yl-3-pyridin-3-ylchromen-2-one
• PubChem CID: 159474481
• Molecular Formula: C97H84Cl2F3N11O10S3
• Molecular Weight: 1787.91 g/mol
• Exact Mass: 1785.49
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one;7-piperazin-1-yl-3-pyridin-3-ylchromen-2-one
• SMILES: CC(C)NCc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1.CN(C)Cc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1.CN(C)Cc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.CN1CCN(c2ccc3cc(-c4cccc(C(F)(F)F)c4)c(=O)oc3c2)CC1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1cccnc1
• InChI: InChI=1S/C21H19F3N2O2.C20H17ClN2O2S.C19H15ClN2O2S.C19H16N2O2S.C18H17N3O2/c1-25-7-9-26(10-8-25)17-6-5-15-12-18(20(27)28-19(15)13-17)14-3-2-4-16(11-14)21(22,23)24;1-11(2)22-10-12-6-7-13-9-14(20(24)25-16(13)8-12)19-23-18-15(21)4-3-5-17(18)26-19;1-22(2)10-11-6-7-12-9-13(19(23)24-15(12)8-11)18-21-17-14(20)4-3-5-16(17)25-18;1-21(2)11-12-7-8-13-10-14(19(22)23-16(13)9-12)18-20-15-5-3-4-6-17(15)24-18;22-18-16(14-2-1-5-20-12-14)10-13-3-4-15(11-17(13)23-18)21-8-6-19-7-9-21/h2-6,11-13H,7-10H2,1H3;3-9,11,22H,10H2,1-2H3;3-9H,10H2,1-2H3;3-10H,11H2,1-2H3;1-5,10-12,19H,6-9H2
• InChIKey: LWFAASAPJBREIZ-UHFFFAOYSA-N
• XLogP: 20.63
• TPSA: 242.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1787.91
LogP ≤ 5	20.63
H-Bond Donors ≤ 5	2
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-(1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one;7-piperazin-1-yl-3-pyridin-3-ylchromen-2-one?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one;7-piperazin-1-yl-3-pyridin-3-ylchromen-2-one (CID 159474481) is 3-(1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one;7-piperazin-1-yl-3-pyridin-3-ylchromen-2-one.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one;7-piperazin-1-yl-3-pyridin-3-ylchromen-2-one?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one;7-piperazin-1-yl-3-pyridin-3-ylchromen-2-one is CC(C)NCc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1.CN(C)Cc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1.CN(C)Cc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.CN1CCN(c2ccc3cc(-c4cccc(C(F)(F)F)c4)c(=O)oc3c2)CC1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1cccnc1.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one;7-piperazin-1-yl-3-pyridin-3-ylchromen-2-one?

The InChIKey is LWFAASAPJBREIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2.C20H17ClN2O2S.C19H15ClN2O2S.C19H16N2O2S.C18H17N3O2/c1-25-7-9-26(10-8-25)17-6-5-15-12-18(20(27)28-19(15)13-17)14-3-2-4-16(11-14)21(22,23)24;1-11(2)22-10-12-6-7-13-9-14(20(24)25-16(13)8-12)19-23-18-15(21)4-3-5-17(18)26-19;1-22(2)10-11-6-7-12-9-13(19(23)24-15(12)8-11)18-21-17-14(20)4-3-5-16(17)25-18;1-21(2)11-12-7-8-13-10-14(19(22)23-16(13)9-12)18-20-15-5-3-4-6-17(15)24-18;22-18-16(14-2-1-5-20-12-14)10-13-3-4-15(11-17(13)23-18)21-8-6-19-7-9-21/h2-6,11-13H,7-10H2,1H3;3-9,11,22H,10H2,1-2H3;3-9H,10H2,1-2H3;3-10H,11H2,1-2H3;1-5,10-12,19H,6-9H2.

What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one;7-piperazin-1-yl-3-pyridin-3-ylchromen-2-one?

3-(1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one;7-piperazin-1-yl-3-pyridin-3-ylchromen-2-one has a molecular weight of 1787.91 g/mol, XLogP of 20.63, 14 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]chromen-2-one;7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]chromen-2-one;7-piperazin-1-yl-3-pyridin-3-ylchromen-2-one is sourced from PubChem (CID 159474481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).