(1S,6S)-6-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H13ClN2O3S — CID 840087

IUPAC(1S,6S)-6-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C15H13ClN2O3S/c16-8-5-6-11-12(7-8)22-15(17-11)18-13(19)9-3-1-2-4-10(9)14(20)21/h1-2,5-7,9-10H,3-4H2,(H,20,21)(H,17,18,19)/t9-,10-/m0/s1
InChIKeyUFJUJIGDWOIYFD-UWVGGRQHSA-N
MW336.80 g/mol
LogP3.56
Rot. Bonds3

About (1S,6S)-6-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 840087) has the molecular formula C15H13ClN2O3S and a molecular weight of 336.80 g/mol. Its IUPAC name is (1S,6S)-6-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID840087
Molecular FormulaC15H13ClN2O3S
Molecular Weight336.80 g/mol
Exact Mass336.03
IUPAC Name(1S,6S)-6-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C15H13ClN2O3S/c16-8-5-6-11-12(7-8)22-15(17-11)18-13(19)9-3-1-2-4-10(9)14(20)21/h1-2,5-7,9-10H,3-4H2,(H,20,21)(H,17,18,19)/t9-,10-/m0/s1
InChIKeyUFJUJIGDWOIYFD-UWVGGRQHSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2932211
N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 836745
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 7027208
N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 5084878
(1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylic acid
CID 969772
(3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 40952904
(1S,6S)-6-[(4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795167
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
N-(6-chloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 4099366
3-amino-N-(6-chloro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 63041965
6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid
CID 43529458

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 840087) is (1S,6S)-6-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of (1S,6S)-6-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is UFJUJIGDWOIYFD-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H13ClN2O3S/c16-8-5-6-11-12(7-8)22-15(17-11)18-13(19)9-3-1-2-4-10(9)14(20)21/h1-2,5-7,9-10H,3-4H2,(H,20,21)(H,17,18,19)/t9-,10-/m0/s1.
What are the key properties of (1S,6S)-6-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 336.80 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 840087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).