2-(3-chloro-4,5-diethoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride

C14H15Cl2NO4S2 — CID 20984453

IUPAC2-(3-chloro-4,5-diethoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride
SMILESCCOc1cc(-c2nc(C)c(S(=O)(=O)Cl)s2)cc(Cl)c1OCC
InChIInChI=1S/C14H15Cl2NO4S2/c1-4-20-11-7-9(6-10(15)12(11)21-5-2)13-17-8(3)14(22-13)23(16,18)19/h6-7H,4-5H2,1-3H3
InChIKeyYLWUKZAJLFJFGS-UHFFFAOYSA-N
MW396.32 g/mol
LogP4.50
Rot. Bonds6

About 2-(3-chloro-4,5-diethoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride

2-(3-chloro-4,5-diethoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride (PubChem CID 20984453) has the molecular formula C14H15Cl2NO4S2 and a molecular weight of 396.32 g/mol. Its IUPAC name is 2-(3-chloro-4,5-diethoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride.

Molecular Properties

Compound Name2-(3-chloro-4,5-diethoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride
PubChem CID20984453
Molecular FormulaC14H15Cl2NO4S2
Molecular Weight396.32 g/mol
Exact Mass394.98
IUPAC Name2-(3-chloro-4,5-diethoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride
SMILESCCOc1cc(-c2nc(C)c(S(=O)(=O)Cl)s2)cc(Cl)c1OCC
InChIInChI=1S/C14H15Cl2NO4S2/c1-4-20-11-7-9(6-10(15)12(11)21-5-2)13-17-8(3)14(22-13)23(16,18)19/h6-7H,4-5H2,1-3H3
InChIKeyYLWUKZAJLFJFGS-UHFFFAOYSA-N
XLogP4.50
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4,5-diethoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride?
The IUPAC name of 2-(3-chloro-4,5-diethoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride (CID 20984453) is 2-(3-chloro-4,5-diethoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride.
What is the SMILES notation for 2-(3-chloro-4,5-diethoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride?
The canonical SMILES for 2-(3-chloro-4,5-diethoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride is CCOc1cc(-c2nc(C)c(S(=O)(=O)Cl)s2)cc(Cl)c1OCC.
What is the InChIKey of 2-(3-chloro-4,5-diethoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride?
The InChIKey is YLWUKZAJLFJFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO4S2/c1-4-20-11-7-9(6-10(15)12(11)21-5-2)13-17-8(3)14(22-13)23(16,18)19/h6-7H,4-5H2,1-3H3.
What are the key properties of 2-(3-chloro-4,5-diethoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride?
2-(3-chloro-4,5-diethoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride has a molecular weight of 396.32 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4,5-diethoxyphenyl)-4-methyl-1,3-thiazole-5-sulfonyl chloride is sourced from PubChem (CID 20984453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).