2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]thiophene-3-carboxamide

C23H13Cl2N3O3S2 — CID 44945064

About 2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]thiophene-3-carboxamide

2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]thiophene-3-carboxamide (PubChem CID 44945064) has the molecular formula C23H13Cl2N3O3S2 and a molecular weight of 514.42 g/mol. Its IUPAC name is 2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]thiophene-3-carboxamide
• PubChem CID: 44945064
• Molecular Formula: C23H13Cl2N3O3S2
• Molecular Weight: 514.42 g/mol
• Exact Mass: 512.98
• IUPAC Name: 2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]thiophene-3-carboxamide
• SMILES: Cc1ccc2nc(N(/N=C/c3coc4ccccc4c3=O)C(=O)c3cc(Cl)sc3Cl)sc2c1
• InChI: InChI=1S/C23H13Cl2N3O3S2/c1-12-6-7-16-18(8-12)32-23(27-16)28(22(30)15-9-19(24)33-21(15)25)26-10-13-11-31-17-5-3-2-4-14(17)20(13)29/h2-11H,1H3/b26-10+
• InChIKey: PSVPXTRIZUVABL-NSKAYECMSA-N
• XLogP: 6.76
• TPSA: 75.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.42
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]thiophene-3-carboxamide?

The IUPAC name of 2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]thiophene-3-carboxamide (CID 44945064) is 2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]thiophene-3-carboxamide.

What is the SMILES notation for 2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]thiophene-3-carboxamide?

The canonical SMILES for 2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]thiophene-3-carboxamide is Cc1ccc2nc(N(/N=C/c3coc4ccccc4c3=O)C(=O)c3cc(Cl)sc3Cl)sc2c1.

What is the InChIKey of 2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]thiophene-3-carboxamide?

The InChIKey is PSVPXTRIZUVABL-NSKAYECMSA-N. The full InChI is InChI=1S/C23H13Cl2N3O3S2/c1-12-6-7-16-18(8-12)32-23(27-16)28(22(30)15-9-19(24)33-21(15)25)26-10-13-11-31-17-5-3-2-4-14(17)20(13)29/h2-11H,1H3/b26-10+.

What are the key properties of 2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]thiophene-3-carboxamide?

2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]thiophene-3-carboxamide has a molecular weight of 514.42 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]thiophene-3-carboxamide is sourced from PubChem (CID 44945064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).