4-(4-chlorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C20H17ClN4O4S3 — CID 133228127

About 4-(4-chlorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(4-chlorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133228127) has the molecular formula C20H17ClN4O4S3 and a molecular weight of 509.03 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133228127
• Molecular Formula: C20H17ClN4O4S3
• Molecular Weight: 509.03 g/mol
• Exact Mass: 508.01
• IUPAC Name: 4-(4-chlorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: C=CCSc1nnc(NC(=O)C2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)s1
• InChI: InChI=1S/C20H17ClN4O4S3/c1-2-11-30-20-24-23-19(31-20)22-18(26)17-12-25(15-5-3-4-6-16(15)29-17)32(27,28)14-9-7-13(21)8-10-14/h2-10,17H,1,11-12H2,(H,22,23,26)
• InChIKey: QPGYMCFURWJFOR-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.03
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133228127) is 4-(4-chlorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is C=CCSc1nnc(NC(=O)C2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)s1.

What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is QPGYMCFURWJFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4S3/c1-2-11-30-20-24-23-19(31-20)22-18(26)17-12-25(15-5-3-4-6-16(15)29-17)32(27,28)14-9-7-13(21)8-10-14/h2-10,17H,1,11-12H2,(H,22,23,26).

What are the key properties of 4-(4-chlorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-(4-chlorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 509.03 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133228127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).