1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride

C12H10Cl2N2O3S2 — CID 168711664

IUPAC1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCc1c(Cl)ccc2sc(N3CC(S(=O)(=O)Cl)CC3=O)nc12
InChIInChI=1S/C12H10Cl2N2O3S2/c1-6-8(13)2-3-9-11(6)15-12(20-9)16-5-7(4-10(16)17)21(14,18)19/h2-3,7H,4-5H2,1H3
InChIKeyPGETUJLQUWEHKQ-UHFFFAOYSA-N
MW365.26 g/mol
LogP2.93
Rot. Bonds2

About 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride

1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride (PubChem CID 168711664) has the molecular formula C12H10Cl2N2O3S2 and a molecular weight of 365.26 g/mol. Its IUPAC name is 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
PubChem CID168711664
Molecular FormulaC12H10Cl2N2O3S2
Molecular Weight365.26 g/mol
Exact Mass363.95
IUPAC Name1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCc1c(Cl)ccc2sc(N3CC(S(=O)(=O)Cl)CC3=O)nc12
InChIInChI=1S/C12H10Cl2N2O3S2/c1-6-8(13)2-3-9-11(6)15-12(20-9)16-5-7(4-10(16)17)21(14,18)19/h2-3,7H,4-5H2,1H3
InChIKeyPGETUJLQUWEHKQ-UHFFFAOYSA-N
XLogP2.93
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168659751
4-chloro-1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168688065
1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711657
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714383
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 168696772
S-[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705497
4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)morpholine
CID 16849825
1-(4-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692019
ethyl 2-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
CID 168711235
1-(4-chloro-1,3-benzothiazol-2-yl)-4-ethynylpyrrolidin-2-one
CID 168502569
1-(2-chloro-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712451
1-(2-chloro-6-methyl-4-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711863

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
The IUPAC name of 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride (CID 168711664) is 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride is Cc1c(Cl)ccc2sc(N3CC(S(=O)(=O)Cl)CC3=O)nc12.
What is the InChIKey of 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
The InChIKey is PGETUJLQUWEHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O3S2/c1-6-8(13)2-3-9-11(6)15-12(20-9)16-5-7(4-10(16)17)21(14,18)19/h2-3,7H,4-5H2,1H3.
What are the key properties of 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride has a molecular weight of 365.26 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168711664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).