N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide

C20H12Cl2N2O3S — CID 43944054

About N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide

N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide (PubChem CID 43944054) has the molecular formula C20H12Cl2N2O3S and a molecular weight of 431.30 g/mol. Its IUPAC name is N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide
• PubChem CID: 43944054
• Molecular Formula: C20H12Cl2N2O3S
• Molecular Weight: 431.30 g/mol
• Exact Mass: 429.99
• IUPAC Name: N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide
• SMILES: C=CCn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2cc(Cl)cc(Cl)c21
• InChI: InChI=1S/C20H12Cl2N2O3S/c1-2-7-24-18-13(22)8-11(21)9-17(18)28-20(24)23-19(26)16-10-14(25)12-5-3-4-6-15(12)27-16/h2-6,8-10H,1,7H2/b23-20-
• InChIKey: ZSCCUPKJMGKLCQ-ATJXCDBQSA-N
• XLogP: 5.04
• TPSA: 64.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.30
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide?

The IUPAC name of N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide (CID 43944054) is N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide?

The canonical SMILES for N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide is C=CCn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2cc(Cl)cc(Cl)c21.

What is the InChIKey of N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide?

The InChIKey is ZSCCUPKJMGKLCQ-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H12Cl2N2O3S/c1-2-7-24-18-13(22)8-11(21)9-17(18)28-20(24)23-19(26)16-10-14(25)12-5-3-4-6-15(12)27-16/h2-6,8-10H,1,7H2/b23-20-.

What are the key properties of N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide?

N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide has a molecular weight of 431.30 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide is sourced from PubChem (CID 43944054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).