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

C12H11ClN2O3S2 — CID 40952904

IUPAC(3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H11ClN2O3S2/c13-8-1-2-9-10(5-8)19-12(14-9)15-11(16)7-3-4-20(17,18)6-7/h1-2,5,7H,3-4,6H2,(H,14,15,16)/t7-/m0/s1
InChIKeyKBHMIJWNYKHQJI-ZETCQYMHSA-N
MW330.82 g/mol
LogP2.32
Rot. Bonds2

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

(3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 40952904) has the molecular formula C12H11ClN2O3S2 and a molecular weight of 330.82 g/mol. Its IUPAC name is (3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide
PubChem CID40952904
Molecular FormulaC12H11ClN2O3S2
Molecular Weight330.82 g/mol
Exact Mass329.99
IUPAC Name(3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H11ClN2O3S2/c13-8-1-2-9-10(5-8)19-12(14-9)15-11(16)7-3-4-20(17,18)6-7/h1-2,5,7H,3-4,6H2,(H,14,15,16)/t7-/m0/s1
InChIKeyKBHMIJWNYKHQJI-ZETCQYMHSA-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-chloro-1,3-benzothiazol-6-yl)-1,1-dioxothiolane-3-carboxamide
CID 126816709
N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 836745
(3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 39996393
3-amino-N-(6-chloro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 63041965
N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-1,1-dioxothiolane-3-carboxamide
CID 75418385
2-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2932211
N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 5084878
(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 7027208
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 51894175
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
(1S,6S)-6-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 840087

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide (CID 40952904) is (3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide is O=C(Nc1nc2ccc(Cl)cc2s1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is KBHMIJWNYKHQJI-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H11ClN2O3S2/c13-8-1-2-9-10(5-8)19-12(14-9)15-11(16)7-3-4-20(17,18)6-7/h1-2,5,7H,3-4,6H2,(H,14,15,16)/t7-/m0/s1.
What are the key properties of (3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide?
(3R)-N-(6-chloro-1,3-benzothiazol-2-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 (3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 40952904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).