N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-8-methyl-4-oxochromene-2-carboxamide

C20H14ClN3O3S2 — CID 19119177

About N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-8-methyl-4-oxochromene-2-carboxamide

N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-8-methyl-4-oxochromene-2-carboxamide (PubChem CID 19119177) has the molecular formula C20H14ClN3O3S2 and a molecular weight of 443.94 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-8-methyl-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-8-methyl-4-oxochromene-2-carboxamide
• PubChem CID: 19119177
• Molecular Formula: C20H14ClN3O3S2
• Molecular Weight: 443.94 g/mol
• Exact Mass: 443.02
• IUPAC Name: N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-8-methyl-4-oxochromene-2-carboxamide
• SMILES: Cc1cccc2c(=O)cc(C(=O)Nc3nnc(SCc4ccccc4Cl)s3)oc12
• InChI: InChI=1S/C20H14ClN3O3S2/c1-11-5-4-7-13-15(25)9-16(27-17(11)13)18(26)22-19-23-24-20(29-19)28-10-12-6-2-3-8-14(12)21/h2-9H,10H2,1H3,(H,22,23,26)
• InChIKey: MQMGMULSAYNDNT-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 85.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.94
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-8-methyl-4-oxochromene-2-carboxamide?

The IUPAC name of N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-8-methyl-4-oxochromene-2-carboxamide (CID 19119177) is N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-8-methyl-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-8-methyl-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-8-methyl-4-oxochromene-2-carboxamide is Cc1cccc2c(=O)cc(C(=O)Nc3nnc(SCc4ccccc4Cl)s3)oc12.

What is the InChIKey of N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-8-methyl-4-oxochromene-2-carboxamide?

The InChIKey is MQMGMULSAYNDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3S2/c1-11-5-4-7-13-15(25)9-16(27-17(11)13)18(26)22-19-23-24-20(29-19)28-10-12-6-2-3-8-14(12)21/h2-9H,10H2,1H3,(H,22,23,26).

What are the key properties of N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-8-methyl-4-oxochromene-2-carboxamide?

N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-8-methyl-4-oxochromene-2-carboxamide has a molecular weight of 443.94 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-8-methyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 19119177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).