4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-3-methylbenzenesulfonyl chloride

C13H14ClNO3S2 — CID 82915914

IUPAC4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-3-methylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1OCc1nc(C)c(C)s1
InChIInChI=1S/C13H14ClNO3S2/c1-8-6-11(20(14,16)17)4-5-12(8)18-7-13-15-9(2)10(3)19-13/h4-6H,7H2,1-3H3
InChIKeyXJLHBJYCWZIALQ-UHFFFAOYSA-N
MW331.85 g/mol
LogP3.57
Rot. Bonds4

About 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-3-methylbenzenesulfonyl chloride

4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-3-methylbenzenesulfonyl chloride (PubChem CID 82915914) has the molecular formula C13H14ClNO3S2 and a molecular weight of 331.85 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-3-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-3-methylbenzenesulfonyl chloride
PubChem CID82915914
Molecular FormulaC13H14ClNO3S2
Molecular Weight331.85 g/mol
Exact Mass331.01
IUPAC Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-3-methylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1OCc1nc(C)c(C)s1
InChIInChI=1S/C13H14ClNO3S2/c1-8-6-11(20(14,16)17)4-5-12(8)18-7-13-15-9(2)10(3)19-13/h4-6H,7H2,1-3H3
InChIKeyXJLHBJYCWZIALQ-UHFFFAOYSA-N
XLogP3.57
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-3-methoxybenzenesulfonamide
CID 154789050
2,3-dichloro-4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzenesulfonamide
CID 82912874
4-[(2,6-difluorophenyl)methoxy]-3-methylbenzenesulfonyl chloride
CID 114930150
3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82866185
3-methyl-4-[(3-methylimidazol-4-yl)methoxy]benzenesulfonyl chloride
CID 82917401
2,5-dichloro-4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzenesulfonamide
CID 82912914
3-methyl-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82911303
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-3,5-difluorobenzenesulfonyl chloride
CID 82912184
4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylbenzenesulfonyl chloride
CID 62126152
3-methyl-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
CID 82918022
4-[(3-chloro-2-fluorophenyl)methoxy]-3-methylbenzenesulfonyl chloride
CID 102855854
4-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbenzenesulfonyl chloride
CID 43095452

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-3-methylbenzenesulfonyl chloride?
The IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-3-methylbenzenesulfonyl chloride (CID 82915914) is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-3-methylbenzenesulfonyl chloride.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-3-methylbenzenesulfonyl chloride?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-3-methylbenzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)ccc1OCc1nc(C)c(C)s1.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-3-methylbenzenesulfonyl chloride?
The InChIKey is XJLHBJYCWZIALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S2/c1-8-6-11(20(14,16)17)4-5-12(8)18-7-13-15-9(2)10(3)19-13/h4-6H,7H2,1-3H3.
What are the key properties of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-3-methylbenzenesulfonyl chloride?
4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-3-methylbenzenesulfonyl chloride has a molecular weight of 331.85 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-3-methylbenzenesulfonyl chloride is sourced from PubChem (CID 82915914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).