1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylurea

C17H15ClN4O3S2 — CID 87061382

IUPAC1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylurea
SMILESCc1nc(NC(=O)Nc2cccnc2)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C17H15ClN4O3S2/c1-10-15(11-5-6-13(18)14(8-11)27(2,24)25)26-17(20-10)22-16(23)21-12-4-3-7-19-9-12/h3-9H,1-2H3,(H2,20,21,22,23)
InChIKeyMWRGJOJGYQVKFV-UHFFFAOYSA-N
MW422.92 g/mol
LogP4.21
Rot. Bonds4

About 1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylurea

1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylurea (PubChem CID 87061382) has the molecular formula C17H15ClN4O3S2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylurea
PubChem CID87061382
Molecular FormulaC17H15ClN4O3S2
Molecular Weight422.92 g/mol
Exact Mass422.03
IUPAC Name1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylurea
SMILESCc1nc(NC(=O)Nc2cccnc2)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C17H15ClN4O3S2/c1-10-15(11-5-6-13(18)14(8-11)27(2,24)25)26-17(20-10)22-16(23)21-12-4-3-7-19-9-12/h3-9H,1-2H3,(H2,20,21,22,23)
InChIKeyMWRGJOJGYQVKFV-UHFFFAOYSA-N
XLogP4.21
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylurea (CID 87061382) is 1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylurea is Cc1nc(NC(=O)Nc2cccnc2)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1.
What is the InChIKey of 1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylurea?
The InChIKey is MWRGJOJGYQVKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3S2/c1-10-15(11-5-6-13(18)14(8-11)27(2,24)25)26-17(20-10)22-16(23)21-12-4-3-7-19-9-12/h3-9H,1-2H3,(H2,20,21,22,23).
What are the key properties of 1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylurea?
1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylurea has a molecular weight of 422.92 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylurea is sourced from PubChem (CID 87061382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).