1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-(5-phenylsulfanylthiophen-2-yl)sulfonylurea

C21H17N3O3S4 — CID 11634515

IUPAC1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-(5-phenylsulfanylthiophen-2-yl)sulfonylurea
SMILESCc1nc(-c2ccccc2)c(NC(=O)NS(=O)(=O)c2ccc(Sc3ccccc3)s2)s1
InChIInChI=1S/C21H17N3O3S4/c1-14-22-19(15-8-4-2-5-9-15)20(28-14)23-21(25)24-31(26,27)18-13-12-17(30-18)29-16-10-6-3-7-11-16/h2-13H,1H3,(H2,23,24,25)
InChIKeyNIWITFIWOXCBBU-UHFFFAOYSA-N
MW487.65 g/mol
LogP5.84
Rot. Bonds6

About 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-(5-phenylsulfanylthiophen-2-yl)sulfonylurea

1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-(5-phenylsulfanylthiophen-2-yl)sulfonylurea (PubChem CID 11634515) has the molecular formula C21H17N3O3S4 and a molecular weight of 487.65 g/mol. Its IUPAC name is 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-(5-phenylsulfanylthiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-(5-phenylsulfanylthiophen-2-yl)sulfonylurea
PubChem CID11634515
Molecular FormulaC21H17N3O3S4
Molecular Weight487.65 g/mol
Exact Mass487.02
IUPAC Name1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-(5-phenylsulfanylthiophen-2-yl)sulfonylurea
SMILESCc1nc(-c2ccccc2)c(NC(=O)NS(=O)(=O)c2ccc(Sc3ccccc3)s2)s1
InChIInChI=1S/C21H17N3O3S4/c1-14-22-19(15-8-4-2-5-9-15)20(28-14)23-21(25)24-31(26,27)18-13-12-17(30-18)29-16-10-6-3-7-11-16/h2-13H,1H3,(H2,23,24,25)
InChIKeyNIWITFIWOXCBBU-UHFFFAOYSA-N
XLogP5.84
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.65
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-(5-phenylsulfanylthiophen-2-yl)sulfonylurea?
The IUPAC name of 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-(5-phenylsulfanylthiophen-2-yl)sulfonylurea (CID 11634515) is 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-(5-phenylsulfanylthiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-(5-phenylsulfanylthiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-(5-phenylsulfanylthiophen-2-yl)sulfonylurea is Cc1nc(-c2ccccc2)c(NC(=O)NS(=O)(=O)c2ccc(Sc3ccccc3)s2)s1.
What is the InChIKey of 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-(5-phenylsulfanylthiophen-2-yl)sulfonylurea?
The InChIKey is NIWITFIWOXCBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S4/c1-14-22-19(15-8-4-2-5-9-15)20(28-14)23-21(25)24-31(26,27)18-13-12-17(30-18)29-16-10-6-3-7-11-16/h2-13H,1H3,(H2,23,24,25).
What are the key properties of 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-(5-phenylsulfanylthiophen-2-yl)sulfonylurea?
1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-(5-phenylsulfanylthiophen-2-yl)sulfonylurea has a molecular weight of 487.65 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-(5-phenylsulfanylthiophen-2-yl)sulfonylurea is sourced from PubChem (CID 11634515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).