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

C21H16ClN3O3S4 — CID 11620613

IUPAC1-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]sulfonyl-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea
SMILESCc1nc(-c2ccccc2)c(NC(=O)NS(=O)(=O)c2ccc(Sc3ccc(Cl)cc3)s2)s1
InChIInChI=1S/C21H16ClN3O3S4/c1-13-23-19(14-5-3-2-4-6-14)20(29-13)24-21(26)25-32(27,28)18-12-11-17(31-18)30-16-9-7-15(22)8-10-16/h2-12H,1H3,(H2,24,25,26)
InChIKeyYANBFUJQSDEIPU-UHFFFAOYSA-N
MW522.10 g/mol
LogP6.50
Rot. Bonds6

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

1-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]sulfonyl-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea (PubChem CID 11620613) has the molecular formula C21H16ClN3O3S4 and a molecular weight of 522.10 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]sulfonyl-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]sulfonyl-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea
PubChem CID11620613
Molecular FormulaC21H16ClN3O3S4
Molecular Weight522.10 g/mol
Exact Mass520.98
IUPAC Name1-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]sulfonyl-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea
SMILESCc1nc(-c2ccccc2)c(NC(=O)NS(=O)(=O)c2ccc(Sc3ccc(Cl)cc3)s2)s1
InChIInChI=1S/C21H16ClN3O3S4/c1-13-23-19(14-5-3-2-4-6-14)20(29-13)24-21(26)25-32(27,28)18-12-11-17(31-18)30-16-9-7-15(22)8-10-16/h2-12H,1H3,(H2,24,25,26)
InChIKeyYANBFUJQSDEIPU-UHFFFAOYSA-N
XLogP6.50
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.10
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]sulfonyl-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea?
The IUPAC name of 1-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]sulfonyl-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea (CID 11620613) is 1-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]sulfonyl-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea.
What is the SMILES notation for 1-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]sulfonyl-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea?
The canonical SMILES for 1-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]sulfonyl-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea is Cc1nc(-c2ccccc2)c(NC(=O)NS(=O)(=O)c2ccc(Sc3ccc(Cl)cc3)s2)s1.
What is the InChIKey of 1-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]sulfonyl-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea?
The InChIKey is YANBFUJQSDEIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3S4/c1-13-23-19(14-5-3-2-4-6-14)20(29-13)24-21(26)25-32(27,28)18-12-11-17(31-18)30-16-9-7-15(22)8-10-16/h2-12H,1H3,(H2,24,25,26).
What are the key properties of 1-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]sulfonyl-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea?
1-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]sulfonyl-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea has a molecular weight of 522.10 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]sulfonyl-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea is sourced from PubChem (CID 11620613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).