[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;benzyl 4-[3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl]piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;3-(4-fluoro-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one

C91H75ClFN13O15S2 — CID 159822032

About [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;benzyl 4-[3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl]piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;3-(4-fluoro-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one

[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;benzyl 4-[3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl]piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;3-(4-fluoro-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one (PubChem CID 159822032) has the molecular formula C91H75ClFN13O15S2 and a molecular weight of 1709.26 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;benzyl 4-[3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl]piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;3-(4-fluoro-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one.

Molecular Properties

• Compound Name: [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;benzyl 4-[3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl]piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;3-(4-fluoro-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one
• PubChem CID: 159822032
• Molecular Formula: C91H75ClFN13O15S2
• Molecular Weight: 1709.26 g/mol
• Exact Mass: 1707.46
• IUPAC Name: [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;benzyl 4-[3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl]piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;3-(4-fluoro-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one
• SMILES: Cn1c(-c2cc3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)cc3oc2=O)nc2ccccc21.O=C(Oc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1)N1CCNCC1.O=C(Oc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1)N1CCNCC1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1nc2c(F)cccc2o1
• InChI: InChI=1S/C29H26N4O4.C21H16ClN3O4S.C21H17N3O4S.C20H16FN3O3/c1-31-25-10-6-5-9-24(25)30-27(31)23-17-21-11-12-22(18-26(21)37-28(23)34)32-13-15-33(16-14-32)29(35)36-19-20-7-3-2-4-8-20;22-15-2-1-3-17-18(15)24-19(30-17)14-10-12-4-5-13(11-16(12)29-20(14)26)28-21(27)25-8-6-23-7-9-25;25-20-15(19-23-16-3-1-2-4-18(16)29-19)11-13-5-6-14(12-17(13)28-20)27-21(26)24-9-7-22-8-10-24;21-15-2-1-3-16-18(15)23-19(26-16)14-10-12-4-5-13(11-17(12)27-20(14)25)24-8-6-22-7-9-24/h2-12,17-18H,13-16,19H2,1H3;1-5,10-11,23H,6-9H2;1-6,11-12,22H,7-10H2;1-5,10-11,22H,6-9H2
• InChIKey: NMIZKSWQOFKEJW-UHFFFAOYSA-N
• XLogP: 15.56
• TPSA: 321.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 10
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1709.26
LogP ≤ 5	15.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

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)-2-oxochromen-7-yl] piperazine-1-carboxylate;benzyl 4-[3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl]piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;3-(4-fluoro-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one?

The IUPAC name of [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;benzyl 4-[3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl]piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;3-(4-fluoro-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one (CID 159822032) is [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;benzyl 4-[3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl]piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;3-(4-fluoro-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one.

What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;benzyl 4-[3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl]piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;3-(4-fluoro-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one?

The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;benzyl 4-[3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl]piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;3-(4-fluoro-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one is Cn1c(-c2cc3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)cc3oc2=O)nc2ccccc21.O=C(Oc1ccc2cc(-c3nc4c(Cl)cccc4s3)c(=O)oc2c1)N1CCNCC1.O=C(Oc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1)N1CCNCC1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1nc2c(F)cccc2o1.

What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;benzyl 4-[3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl]piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;3-(4-fluoro-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one?

The InChIKey is NMIZKSWQOFKEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4.C21H16ClN3O4S.C21H17N3O4S.C20H16FN3O3/c1-31-25-10-6-5-9-24(25)30-27(31)23-17-21-11-12-22(18-26(21)37-28(23)34)32-13-15-33(16-14-32)29(35)36-19-20-7-3-2-4-8-20;22-15-2-1-3-17-18(15)24-19(30-17)14-10-12-4-5-13(11-16(12)29-20(14)26)28-21(27)25-8-6-23-7-9-25;25-20-15(19-23-16-3-1-2-4-18(16)29-19)11-13-5-6-14(12-17(13)28-20)27-21(26)24-9-7-22-8-10-24;21-15-2-1-3-16-18(15)23-19(26-16)14-10-12-4-5-13(11-17(12)27-20(14)25)24-8-6-22-7-9-24/h2-12,17-18H,13-16,19H2,1H3;1-5,10-11,23H,6-9H2;1-6,11-12,22H,7-10H2;1-5,10-11,22H,6-9H2.

What are the key properties of [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;benzyl 4-[3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl]piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;3-(4-fluoro-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one?

[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;benzyl 4-[3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl]piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;3-(4-fluoro-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one has a molecular weight of 1709.26 g/mol, XLogP of 15.56, 10 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;benzyl 4-[3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl]piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;3-(4-fluoro-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one is sourced from PubChem (CID 159822032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).