5-[2-[(2-chloro-3-methoxyphenyl)methylsulfonyl]ethyl]-1,3-thiazole

C13H14ClNO3S2 — CID 167895933

IUPAC5-[2-[(2-chloro-3-methoxyphenyl)methylsulfonyl]ethyl]-1,3-thiazole
SMILESCOc1cccc(CS(=O)(=O)CCc2cncs2)c1Cl
InChIInChI=1S/C13H14ClNO3S2/c1-18-12-4-2-3-10(13(12)14)8-20(16,17)6-5-11-7-15-9-19-11/h2-4,7,9H,5-6,8H2,1H3
InChIKeyQIGSPOYBNQIOCD-UHFFFAOYSA-N
MW331.85 g/mol
LogP2.96
Rot. Bonds6

About 5-[2-[(2-chloro-3-methoxyphenyl)methylsulfonyl]ethyl]-1,3-thiazole

5-[2-[(2-chloro-3-methoxyphenyl)methylsulfonyl]ethyl]-1,3-thiazole (PubChem CID 167895933) has the molecular formula C13H14ClNO3S2 and a molecular weight of 331.85 g/mol. Its IUPAC name is 5-[2-[(2-chloro-3-methoxyphenyl)methylsulfonyl]ethyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[2-[(2-chloro-3-methoxyphenyl)methylsulfonyl]ethyl]-1,3-thiazole
PubChem CID167895933
Molecular FormulaC13H14ClNO3S2
Molecular Weight331.85 g/mol
Exact Mass331.01
IUPAC Name5-[2-[(2-chloro-3-methoxyphenyl)methylsulfonyl]ethyl]-1,3-thiazole
SMILESCOc1cccc(CS(=O)(=O)CCc2cncs2)c1Cl
InChIInChI=1S/C13H14ClNO3S2/c1-18-12-4-2-3-10(13(12)14)8-20(16,17)6-5-11-7-15-9-19-11/h2-4,7,9H,5-6,8H2,1H3
InChIKeyQIGSPOYBNQIOCD-UHFFFAOYSA-N
XLogP2.96
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-1-methoxy-3-[2-(2-methoxyethoxy)ethylsulfonylmethyl]benzene
CID 167831770
2-methoxy-6-[(1,3-thiazol-5-ylmethylamino)methyl]phenol
CID 104589124
5-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-1,3-thiazole
CID 112641131
1,3-thiazol-5-ylmethyl 2-amino-6-methoxybenzoate
CID 112643763
1-(2-methoxyphenyl)-2-(1,3-thiazol-5-yl)ethanamine
CID 112642679
5-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-thiazole
CID 112641170
N-[(2-chloro-3-methoxyphenyl)methyl]hydroxylamine
CID 117280945
5-[(2-chlorophenoxy)methyl]-1,3-thiazole
CID 112644769
2-chloro-N-[(2-methoxyphenyl)methyl]-1,3-thiazole-5-sulfonamide
CID 43455847
N-[2-(2-methoxyphenyl)ethyl]-1-(1,3-thiazol-5-yl)ethanamine
CID 103775879
2-(2-chlorophenyl)-N-[2-(1,3-thiazol-5-yl)ethyl]acetamide
CID 110717557
2-[(2-chloro-3-methoxyphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171373977

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-chloro-3-methoxyphenyl)methylsulfonyl]ethyl]-1,3-thiazole?
The IUPAC name of 5-[2-[(2-chloro-3-methoxyphenyl)methylsulfonyl]ethyl]-1,3-thiazole (CID 167895933) is 5-[2-[(2-chloro-3-methoxyphenyl)methylsulfonyl]ethyl]-1,3-thiazole.
What is the SMILES notation for 5-[2-[(2-chloro-3-methoxyphenyl)methylsulfonyl]ethyl]-1,3-thiazole?
The canonical SMILES for 5-[2-[(2-chloro-3-methoxyphenyl)methylsulfonyl]ethyl]-1,3-thiazole is COc1cccc(CS(=O)(=O)CCc2cncs2)c1Cl.
What is the InChIKey of 5-[2-[(2-chloro-3-methoxyphenyl)methylsulfonyl]ethyl]-1,3-thiazole?
The InChIKey is QIGSPOYBNQIOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S2/c1-18-12-4-2-3-10(13(12)14)8-20(16,17)6-5-11-7-15-9-19-11/h2-4,7,9H,5-6,8H2,1H3.
What are the key properties of 5-[2-[(2-chloro-3-methoxyphenyl)methylsulfonyl]ethyl]-1,3-thiazole?
5-[2-[(2-chloro-3-methoxyphenyl)methylsulfonyl]ethyl]-1,3-thiazole has a molecular weight of 331.85 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-chloro-3-methoxyphenyl)methylsulfonyl]ethyl]-1,3-thiazole is sourced from PubChem (CID 167895933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).