1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

About 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 18814409) has the molecular formula C26H20ClN3O3S3 and a molecular weight of 554.12 g/mol. Its IUPAC name is 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name	1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID	18814409
Molecular Formula	C26H20ClN3O3S3
Molecular Weight	554.12 g/mol
Exact Mass	553.04
IUPAC Name	1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILES	CCc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1
InChI	InChI=1S/C26H20ClN3O3S3/c1-2-15-9-11-16(12-10-15)21-20(22(31)19-8-5-13-34-19)23(32)24(33)30(21)25-28-29-26(36-25)35-14-17-6-3-4-7-18(17)27/h3-13,21,32H,2,14H2,1H3
InChIKey	DOHRTKNDEIDHFV-UHFFFAOYSA-N
XLogP	6.89
TPSA	83.39 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.12
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 18814409) is 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1.

What is the InChIKey of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is DOHRTKNDEIDHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O3S3/c1-2-15-9-11-16(12-10-15)21-20(22(31)19-8-5-13-34-19)23(32)24(33)30(21)25-28-29-26(36-25)35-14-17-6-3-4-7-18(17)27/h3-13,21,32H,2,14H2,1H3.

What are the key properties of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 554.12 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 18814409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).