N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

C19H18ClN3O2S3 — CID 43014608

About N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (PubChem CID 43014608) has the molecular formula C19H18ClN3O2S3 and a molecular weight of 452.03 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
• PubChem CID: 43014608
• Molecular Formula: C19H18ClN3O2S3
• Molecular Weight: 452.03 g/mol
• Exact Mass: 451.02
• IUPAC Name: N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
• SMILES: COc1cc(Cl)c(C)cc1NC(=O)C(C)Sc1nn(-c2ccccc2)c(=S)s1
• InChI: InChI=1S/C19H18ClN3O2S3/c1-11-9-15(16(25-3)10-14(11)20)21-17(24)12(2)27-18-22-23(19(26)28-18)13-7-5-4-6-8-13/h4-10,12H,1-3H3,(H,21,24)
• InChIKey: JYISKIVOFRENPG-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.03
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?

The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (CID 43014608) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?

The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is COc1cc(Cl)c(C)cc1NC(=O)C(C)Sc1nn(-c2ccccc2)c(=S)s1.

What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?

The InChIKey is JYISKIVOFRENPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S3/c1-11-9-15(16(25-3)10-14(11)20)21-17(24)12(2)27-18-22-23(19(26)28-18)13-7-5-4-6-8-13/h4-10,12H,1-3H3,(H,21,24).

What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?

N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 452.03 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 43014608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).