(1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylate

C15H12ClN2O3S- — CID 7122726

IUPAC(1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylate
SMILESO=C([O-])[C@H]1CC=C(Cl)C[C@H]1C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C15H13ClN2O3S/c16-8-5-6-9(14(20)21)10(7-8)13(19)18-15-17-11-3-1-2-4-12(11)22-15/h1-5,9-10H,6-7H2,(H,20,21)(H,17,18,19)/p-1/t9-,10+/m0/s1
InChIKeyJUWQMDZYNWZPIF-VHSXEESVSA-M
MW335.79 g/mol
LogP2.13
Rot. Bonds3

About (1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylate

(1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylate (PubChem CID 7122726) has the molecular formula C15H12ClN2O3S- and a molecular weight of 335.79 g/mol. Its IUPAC name is (1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylate
PubChem CID7122726
Molecular FormulaC15H12ClN2O3S-
Molecular Weight335.79 g/mol
Exact Mass335.03
IUPAC Name(1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylate
SMILESO=C([O-])[C@H]1CC=C(Cl)C[C@H]1C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C15H13ClN2O3S/c16-8-5-6-9(14(20)21)10(7-8)13(19)18-15-17-11-3-1-2-4-12(11)22-15/h1-5,9-10H,6-7H2,(H,20,21)(H,17,18,19)/p-1/t9-,10+/m0/s1
InChIKeyJUWQMDZYNWZPIF-VHSXEESVSA-M
XLogP2.13
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

(1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylic acid
CID 969772
(1S,6S)-4-chloro-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 6936851
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
(1R,2S,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11900348
2-(1,3-benzothiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 4153811
N-(1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 835551
(1S,6R)-6-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate
CID 7157597
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
N-(1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 2836976
2-amino-N-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxamide;hydrochloride
CID 119672105
trans-(1S,2S)-2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclopropane-1-carboxylate
CID 7100117
N-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 24705272

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylate (CID 7122726) is (1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylate is O=C([O-])[C@H]1CC=C(Cl)C[C@H]1C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of (1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylate?
The InChIKey is JUWQMDZYNWZPIF-VHSXEESVSA-M. The full InChI is InChI=1S/C15H13ClN2O3S/c16-8-5-6-9(14(20)21)10(7-8)13(19)18-15-17-11-3-1-2-4-12(11)22-15/h1-5,9-10H,6-7H2,(H,20,21)(H,17,18,19)/p-1/t9-,10+/m0/s1.
What are the key properties of (1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylate?
(1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylate has a molecular weight of 335.79 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7122726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).