(1S,6S)-4-chloro-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate

C11H10ClN2O3S- — CID 6936851

IUPAC(1S,6S)-4-chloro-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])[C@H]1CC=C(Cl)C[C@@H]1C(=O)Nc1nccs1
InChIInChI=1S/C11H11ClN2O3S/c12-6-1-2-7(10(16)17)8(5-6)9(15)14-11-13-3-4-18-11/h1,3-4,7-8H,2,5H2,(H,16,17)(H,13,14,15)/p-1/t7-,8-/m0/s1
InChIKeyUFGYRMPSQUJSAA-YUMQZZPRSA-M
MW285.73 g/mol
LogP0.98
Rot. Bonds3

About (1S,6S)-4-chloro-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate

(1S,6S)-4-chloro-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate (PubChem CID 6936851) has the molecular formula C11H10ClN2O3S- and a molecular weight of 285.73 g/mol. Its IUPAC name is (1S,6S)-4-chloro-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6S)-4-chloro-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
PubChem CID6936851
Molecular FormulaC11H10ClN2O3S-
Molecular Weight285.73 g/mol
Exact Mass285.01
IUPAC Name(1S,6S)-4-chloro-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])[C@H]1CC=C(Cl)C[C@@H]1C(=O)Nc1nccs1
InChIInChI=1S/C11H11ClN2O3S/c12-6-1-2-7(10(16)17)8(5-6)9(15)14-11-13-3-4-18-11/h1,3-4,7-8H,2,5H2,(H,16,17)(H,13,14,15)/p-1/t7-,8-/m0/s1
InChIKeyUFGYRMPSQUJSAA-YUMQZZPRSA-M
XLogP0.98
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylate
CID 7122726
(1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 842623
cis-(1R,2S)-2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6980152
cis-(1R,2S)-3-methylidene-1-N,2-N-bis(1,3-thiazol-2-yl)cyclopropane-1,2-dicarboxamide
CID 2313436
molecular hydrogen;N-(1,3-thiazol-2-yl)acetamide
CID 143921220
(1S,6R)-4-chloro-6-[(2-methoxy-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7428479
3-(2-methylhydrazinyl)-3-oxo-N-(1,3-thiazol-2-yl)propanamide
CID 129281286
N-(1,3-thiazol-2-yl)azetidine-2-carboxamide
CID 130992868
(1S,6R)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802344
(3R)-6-chloro-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 41095377
1-cyclopropyl-3-(1,3-thiazol-2-yl)urea
CID 108887577
1,3-thiazol-2-ylurea;hydrochloride
CID 118455578

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-4-chloro-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6S)-4-chloro-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate (CID 6936851) is (1S,6S)-4-chloro-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6S)-4-chloro-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6S)-4-chloro-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate is O=C([O-])[C@H]1CC=C(Cl)C[C@@H]1C(=O)Nc1nccs1.
What is the InChIKey of (1S,6S)-4-chloro-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is UFGYRMPSQUJSAA-YUMQZZPRSA-M. The full InChI is InChI=1S/C11H11ClN2O3S/c12-6-1-2-7(10(16)17)8(5-6)9(15)14-11-13-3-4-18-11/h1,3-4,7-8H,2,5H2,(H,16,17)(H,13,14,15)/p-1/t7-,8-/m0/s1.
What are the key properties of (1S,6S)-4-chloro-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate?
(1S,6S)-4-chloro-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 285.73 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-4-chloro-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 6936851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).