(1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C11H12N2O3S — CID 842623

IUPAC(1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1nccs1
InChIInChI=1S/C11H12N2O3S/c14-9(13-11-12-5-6-17-11)7-3-1-2-4-8(7)10(15)16/h1-2,5-8H,3-4H2,(H,15,16)(H,12,13,14)/t7-,8-/m0/s1
InChIKeyTTYCDMFAARNYKZ-YUMQZZPRSA-N
MW252.29 g/mol
LogP1.75
Rot. Bonds3

About (1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 842623) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is (1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID842623
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name(1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1nccs1
InChIInChI=1S/C11H12N2O3S/c14-9(13-11-12-5-6-17-11)7-3-1-2-4-8(7)10(15)16/h1-2,5-8H,3-4H2,(H,15,16)(H,12,13,14)/t7-,8-/m0/s1
InChIKeyTTYCDMFAARNYKZ-YUMQZZPRSA-N
XLogP1.75
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.75
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

(1R,6R)-6-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1312895
(1R,6R)-6-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 28976910
(1R,6R)-6-(pyrimidin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 1224876
6-[[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18898663
2,2,3,3-tetrafluoropropyl (1S,6R)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 1253003
(1R,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720494
6-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4531585
cis-(1R,2S)-3-methylidene-1-N,2-N-bis(1,3-thiazol-2-yl)cyclopropane-1,2-dicarboxamide
CID 2313436
(1S,6S)-4-chloro-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 6936851
3-methyl-1-(1,3-thiazol-2-ylcarbamoyl)piperidine-4-carboxylic acid
CID 114278560
N-(1,3-thiazol-2-yl)azetidine-2-carboxamide
CID 130992868
(1S,6R)-6-[(2-chloro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93174037

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 842623) is (1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1nccs1.
What is the InChIKey of (1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is TTYCDMFAARNYKZ-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H12N2O3S/c14-9(13-11-12-5-6-17-11)7-3-1-2-4-8(7)10(15)16/h1-2,5-8H,3-4H2,(H,15,16)(H,12,13,14)/t7-,8-/m0/s1.
What are the key properties of (1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 252.29 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 842623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).