1-(4-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea

C19H12ClN3O2S2 — CID 91937709

IUPAC1-(4-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea
SMILESO=c1oc2ccccc2cc1-c1csc(NC(=S)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H12ClN3O2S2/c20-12-5-7-13(8-6-12)21-18(26)23-19-22-15(10-27-19)14-9-11-3-1-2-4-16(11)25-17(14)24/h1-10H,(H2,21,22,23,26)
InChIKeyGAHALFAIGQXYEA-UHFFFAOYSA-N
MW413.91 g/mol
LogP5.38
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea

1-(4-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea (PubChem CID 91937709) has the molecular formula C19H12ClN3O2S2 and a molecular weight of 413.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea
PubChem CID91937709
Molecular FormulaC19H12ClN3O2S2
Molecular Weight413.91 g/mol
Exact Mass413.01
IUPAC Name1-(4-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea
SMILESO=c1oc2ccccc2cc1-c1csc(NC(=S)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H12ClN3O2S2/c20-12-5-7-13(8-6-12)21-18(26)23-19-22-15(10-27-19)14-9-11-3-1-2-4-16(11)25-17(14)24/h1-10H,(H2,21,22,23,26)
InChIKeyGAHALFAIGQXYEA-UHFFFAOYSA-N
XLogP5.38
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.91
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea (CID 91937709) is 1-(4-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea is O=c1oc2ccccc2cc1-c1csc(NC(=S)Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea?
The InChIKey is GAHALFAIGQXYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O2S2/c20-12-5-7-13(8-6-12)21-18(26)23-19-22-15(10-27-19)14-9-11-3-1-2-4-16(11)25-17(14)24/h1-10H,(H2,21,22,23,26).
What are the key properties of 1-(4-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea?
1-(4-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea has a molecular weight of 413.91 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]thiourea is sourced from PubChem (CID 91937709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).