1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylurea

C23H17N3O3S3 — CID 11533087

IUPAC1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylurea
SMILESCc1nc(-c2ccccc2)c(NC(=O)NS(=O)(=O)c2ccc(C#Cc3ccccc3)s2)s1
InChIInChI=1S/C23H17N3O3S3/c1-16-24-21(18-10-6-3-7-11-18)22(30-16)25-23(27)26-32(28,29)20-15-14-19(31-20)13-12-17-8-4-2-5-9-17/h2-11,14-15H,1H3,(H2,25,26,27)
InChIKeyKIMDSTOWMHCUGO-UHFFFAOYSA-N
MW479.61 g/mol
LogP5.09
Rot. Bonds4

About 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylurea

1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylurea (PubChem CID 11533087) has the molecular formula C23H17N3O3S3 and a molecular weight of 479.61 g/mol. Its IUPAC name is 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylurea.

Molecular Properties

Compound Name1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylurea
PubChem CID11533087
Molecular FormulaC23H17N3O3S3
Molecular Weight479.61 g/mol
Exact Mass479.04
IUPAC Name1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylurea
SMILESCc1nc(-c2ccccc2)c(NC(=O)NS(=O)(=O)c2ccc(C#Cc3ccccc3)s2)s1
InChIInChI=1S/C23H17N3O3S3/c1-16-24-21(18-10-6-3-7-11-18)22(30-16)25-23(27)26-32(28,29)20-15-14-19(31-20)13-12-17-8-4-2-5-9-17/h2-11,14-15H,1H3,(H2,25,26,27)
InChIKeyKIMDSTOWMHCUGO-UHFFFAOYSA-N
XLogP5.09
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylurea 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-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylurea?
The IUPAC name of 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylurea (CID 11533087) is 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylurea.
What is the SMILES notation for 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylurea?
The canonical SMILES for 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylurea is Cc1nc(-c2ccccc2)c(NC(=O)NS(=O)(=O)c2ccc(C#Cc3ccccc3)s2)s1.
What is the InChIKey of 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylurea?
The InChIKey is KIMDSTOWMHCUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3S3/c1-16-24-21(18-10-6-3-7-11-18)22(30-16)25-23(27)26-32(28,29)20-15-14-19(31-20)13-12-17-8-4-2-5-9-17/h2-11,14-15H,1H3,(H2,25,26,27).
What are the key properties of 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylurea?
1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylurea has a molecular weight of 479.61 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylurea is sourced from PubChem (CID 11533087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).