[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl] 4-chlorobenzoate

C17H11Cl2NO4S2 — CID 51602906

IUPAC[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl] 4-chlorobenzoate
SMILESCc1ccc(S(=O)(=O)c2nc(OC(=O)c3ccc(Cl)cc3)sc2Cl)cc1
InChIInChI=1S/C17H11Cl2NO4S2/c1-10-2-8-13(9-3-10)26(22,23)15-14(19)25-17(20-15)24-16(21)11-4-6-12(18)7-5-11/h2-9H,1H3
InChIKeyOVQCXUAKCMHRFQ-UHFFFAOYSA-N
MW428.32 g/mol
LogP4.81
Rot. Bonds4

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

[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl] 4-chlorobenzoate (PubChem CID 51602906) has the molecular formula C17H11Cl2NO4S2 and a molecular weight of 428.32 g/mol. Its IUPAC name is [5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl] 4-chlorobenzoate
PubChem CID51602906
Molecular FormulaC17H11Cl2NO4S2
Molecular Weight428.32 g/mol
Exact Mass426.95
IUPAC Name[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl] 4-chlorobenzoate
SMILESCc1ccc(S(=O)(=O)c2nc(OC(=O)c3ccc(Cl)cc3)sc2Cl)cc1
InChIInChI=1S/C17H11Cl2NO4S2/c1-10-2-8-13(9-3-10)26(22,23)15-14(19)25-17(20-15)24-16(21)11-4-6-12(18)7-5-11/h2-9H,1H3
InChIKeyOVQCXUAKCMHRFQ-UHFFFAOYSA-N
XLogP4.81
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl] 4-chlorobenzoate?
The IUPAC name of [5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl] 4-chlorobenzoate (CID 51602906) is [5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl] 4-chlorobenzoate.
What is the SMILES notation for [5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl] 4-chlorobenzoate?
The canonical SMILES for [5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl] 4-chlorobenzoate is Cc1ccc(S(=O)(=O)c2nc(OC(=O)c3ccc(Cl)cc3)sc2Cl)cc1.
What is the InChIKey of [5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl] 4-chlorobenzoate?
The InChIKey is OVQCXUAKCMHRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NO4S2/c1-10-2-8-13(9-3-10)26(22,23)15-14(19)25-17(20-15)24-16(21)11-4-6-12(18)7-5-11/h2-9H,1H3.
What are the key properties of [5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl] 4-chlorobenzoate?
[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl] 4-chlorobenzoate has a molecular weight of 428.32 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl] 4-chlorobenzoate is sourced from PubChem (CID 51602906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).