1-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-methylphenyl)sulfonylurea

C19H18ClN3O3S2 — CID 2813333

IUPAC1-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2nc(-c3ccc(C)c(Cl)c3)c(C)s2)cc1
InChIInChI=1S/C19H18ClN3O3S2/c1-11-4-8-15(9-5-11)28(25,26)23-18(24)22-19-21-17(13(3)27-19)14-7-6-12(2)16(20)10-14/h4-10H,1-3H3,(H2,21,22,23,24)
InChIKeyZYHIWKGAPILEBV-UHFFFAOYSA-N
MW435.96 g/mol
LogP4.90
Rot. Bonds4

About 1-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-methylphenyl)sulfonylurea

1-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-methylphenyl)sulfonylurea (PubChem CID 2813333) has the molecular formula C19H18ClN3O3S2 and a molecular weight of 435.96 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-methylphenyl)sulfonylurea
PubChem CID2813333
Molecular FormulaC19H18ClN3O3S2
Molecular Weight435.96 g/mol
Exact Mass435.05
IUPAC Name1-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2nc(-c3ccc(C)c(Cl)c3)c(C)s2)cc1
InChIInChI=1S/C19H18ClN3O3S2/c1-11-4-8-15(9-5-11)28(25,26)23-18(24)22-19-21-17(13(3)27-19)14-7-6-12(2)16(20)10-14/h4-10H,1-3H3,(H2,21,22,23,24)
InChIKeyZYHIWKGAPILEBV-UHFFFAOYSA-N
XLogP4.90
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-methylphenyl)sulfonylurea (CID 2813333) is 1-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)Nc2nc(-c3ccc(C)c(Cl)c3)c(C)s2)cc1.
What is the InChIKey of 1-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-methylphenyl)sulfonylurea?
The InChIKey is ZYHIWKGAPILEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S2/c1-11-4-8-15(9-5-11)28(25,26)23-18(24)22-19-21-17(13(3)27-19)14-7-6-12(2)16(20)10-14/h4-10H,1-3H3,(H2,21,22,23,24).
What are the key properties of 1-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-methylphenyl)sulfonylurea?
1-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-methylphenyl)sulfonylurea has a molecular weight of 435.96 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 2813333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).