1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[(2-phenylsulfanyl-1,3-thiazol-5-yl)sulfonyl]urea

C20H16N4O3S4 — CID 11569383

IUPAC1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[(2-phenylsulfanyl-1,3-thiazol-5-yl)sulfonyl]urea
SMILESCc1nc(-c2ccccc2)c(NC(=O)NS(=O)(=O)c2cnc(Sc3ccccc3)s2)s1
InChIInChI=1S/C20H16N4O3S4/c1-13-22-17(14-8-4-2-5-9-14)18(28-13)23-19(25)24-31(26,27)16-12-21-20(30-16)29-15-10-6-3-7-11-15/h2-12H,1H3,(H2,23,24,25)
InChIKeySCLBCJJAOANOGR-UHFFFAOYSA-N
MW488.64 g/mol
LogP5.24
Rot. Bonds6

About 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[(2-phenylsulfanyl-1,3-thiazol-5-yl)sulfonyl]urea

1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[(2-phenylsulfanyl-1,3-thiazol-5-yl)sulfonyl]urea (PubChem CID 11569383) has the molecular formula C20H16N4O3S4 and a molecular weight of 488.64 g/mol. Its IUPAC name is 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[(2-phenylsulfanyl-1,3-thiazol-5-yl)sulfonyl]urea.

Molecular Properties

Compound Name1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[(2-phenylsulfanyl-1,3-thiazol-5-yl)sulfonyl]urea
PubChem CID11569383
Molecular FormulaC20H16N4O3S4
Molecular Weight488.64 g/mol
Exact Mass488.01
IUPAC Name1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[(2-phenylsulfanyl-1,3-thiazol-5-yl)sulfonyl]urea
SMILESCc1nc(-c2ccccc2)c(NC(=O)NS(=O)(=O)c2cnc(Sc3ccccc3)s2)s1
InChIInChI=1S/C20H16N4O3S4/c1-13-22-17(14-8-4-2-5-9-14)18(28-13)23-19(25)24-31(26,27)16-12-21-20(30-16)29-15-10-6-3-7-11-15/h2-12H,1H3,(H2,23,24,25)
InChIKeySCLBCJJAOANOGR-UHFFFAOYSA-N
XLogP5.24
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[(2-phenylsulfanyl-1,3-thiazol-5-yl)sulfonyl]urea?
The IUPAC name of 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[(2-phenylsulfanyl-1,3-thiazol-5-yl)sulfonyl]urea (CID 11569383) is 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[(2-phenylsulfanyl-1,3-thiazol-5-yl)sulfonyl]urea.
What is the SMILES notation for 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[(2-phenylsulfanyl-1,3-thiazol-5-yl)sulfonyl]urea?
The canonical SMILES for 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[(2-phenylsulfanyl-1,3-thiazol-5-yl)sulfonyl]urea is Cc1nc(-c2ccccc2)c(NC(=O)NS(=O)(=O)c2cnc(Sc3ccccc3)s2)s1.
What is the InChIKey of 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[(2-phenylsulfanyl-1,3-thiazol-5-yl)sulfonyl]urea?
The InChIKey is SCLBCJJAOANOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S4/c1-13-22-17(14-8-4-2-5-9-14)18(28-13)23-19(25)24-31(26,27)16-12-21-20(30-16)29-15-10-6-3-7-11-15/h2-12H,1H3,(H2,23,24,25).
What are the key properties of 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[(2-phenylsulfanyl-1,3-thiazol-5-yl)sulfonyl]urea?
1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[(2-phenylsulfanyl-1,3-thiazol-5-yl)sulfonyl]urea has a molecular weight of 488.64 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-[(2-phenylsulfanyl-1,3-thiazol-5-yl)sulfonyl]urea is sourced from PubChem (CID 11569383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).