N-(2-chloro-1,3-benzothiazol-6-yl)-1,1-dioxothiolane-3-carboxamide

C12H11ClN2O3S2 — CID 126816709

IUPACN-(2-chloro-1,3-benzothiazol-6-yl)-1,1-dioxothiolane-3-carboxamide
SMILESO=C(Nc1ccc2nc(Cl)sc2c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H11ClN2O3S2/c13-12-15-9-2-1-8(5-10(9)19-12)14-11(16)7-3-4-20(17,18)6-7/h1-2,5,7H,3-4,6H2,(H,14,16)
InChIKeyZAWJSTMYRYDDBE-UHFFFAOYSA-N
MW330.82 g/mol
LogP2.32
Rot. Bonds2

About N-(2-chloro-1,3-benzothiazol-6-yl)-1,1-dioxothiolane-3-carboxamide

N-(2-chloro-1,3-benzothiazol-6-yl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 126816709) has the molecular formula C12H11ClN2O3S2 and a molecular weight of 330.82 g/mol. Its IUPAC name is N-(2-chloro-1,3-benzothiazol-6-yl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-1,3-benzothiazol-6-yl)-1,1-dioxothiolane-3-carboxamide
PubChem CID126816709
Molecular FormulaC12H11ClN2O3S2
Molecular Weight330.82 g/mol
Exact Mass329.99
IUPAC NameN-(2-chloro-1,3-benzothiazol-6-yl)-1,1-dioxothiolane-3-carboxamide
SMILESO=C(Nc1ccc2nc(Cl)sc2c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H11ClN2O3S2/c13-12-15-9-2-1-8(5-10(9)19-12)14-11(16)7-3-4-20(17,18)6-7/h1-2,5,7H,3-4,6H2,(H,14,16)
InChIKeyZAWJSTMYRYDDBE-UHFFFAOYSA-N
XLogP2.32
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-1,1-dioxothiolane-3-carboxamide
CID 75418385
(3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 40952904
1,1-dioxo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)thiolane-3-carboxamide
CID 42932681
N-(3,4-dichlorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 17466033
N-(2-chloro-1,3-benzothiazol-6-yl)-1-pyrazin-2-ylpiperidine-4-carboxamide
CID 166239062
(3R)-N-(3-fluoro-4-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 9081263
(3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 39996393
(3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 51939886
(3S)-1,1-dioxo-N-(4-propan-2-ylphenyl)thiolane-3-carboxamide
CID 51463150
(3S)-N-(1H-indazol-5-yl)-1,1-dioxothiolane-3-carboxamide
CID 97079601
N-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
CID 64793559
N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
CID 126832675

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-1,3-benzothiazol-6-yl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-(2-chloro-1,3-benzothiazol-6-yl)-1,1-dioxothiolane-3-carboxamide (CID 126816709) is N-(2-chloro-1,3-benzothiazol-6-yl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-(2-chloro-1,3-benzothiazol-6-yl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-(2-chloro-1,3-benzothiazol-6-yl)-1,1-dioxothiolane-3-carboxamide is O=C(Nc1ccc2nc(Cl)sc2c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(2-chloro-1,3-benzothiazol-6-yl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is ZAWJSTMYRYDDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3S2/c13-12-15-9-2-1-8(5-10(9)19-12)14-11(16)7-3-4-20(17,18)6-7/h1-2,5,7H,3-4,6H2,(H,14,16).
What are the key properties of N-(2-chloro-1,3-benzothiazol-6-yl)-1,1-dioxothiolane-3-carboxamide?
N-(2-chloro-1,3-benzothiazol-6-yl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 330.82 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-1,3-benzothiazol-6-yl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 126816709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).