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

C15H13ClN2O3S — CID 969772

IUPAC(1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylic acid
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)/t9-,10+/m0/s1
InChIKeyJUWQMDZYNWZPIF-VHSXEESVSA-N
MW336.80 g/mol
LogP3.47
Rot. Bonds3

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

(1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylic acid (PubChem CID 969772) has the molecular formula C15H13ClN2O3S and a molecular weight of 336.80 g/mol. Its IUPAC name is (1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylic acid
PubChem CID969772
Molecular FormulaC15H13ClN2O3S
Molecular Weight336.80 g/mol
Exact Mass336.03
IUPAC Name(1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylic acid
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)/t9-,10+/m0/s1
InChIKeyJUWQMDZYNWZPIF-VHSXEESVSA-N
XLogP3.47
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylate
CID 7122726
2-(1,3-benzothiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 4153811
(1S,6R)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802344
(1S,6S)-4-chloro-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 801233
(1S,6S)-6-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 840087
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
(1R,6R)-6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
CID 125423668
6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
CID 121232631
(1S,2R,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98563078
5-(1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102687647
(1R,6R)-4-chloro-6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 971482
(1R,6S)-4-chloro-6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 971481

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylic acid (CID 969772) is (1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylic acid 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-carboxylic acid?
The InChIKey is JUWQMDZYNWZPIF-VHSXEESVSA-N. 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)/t9-,10+/m0/s1.
What are the key properties of (1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylic acid has a molecular weight of 336.80 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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-carboxylic acid is sourced from PubChem (CID 969772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).