(1S,6R)-6-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C12H14N2O3S — CID 95357551

IUPAC(1S,6R)-6-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCc1cscn1
InChIInChI=1S/C12H14N2O3S/c15-11(13-5-8-6-18-7-14-8)9-3-1-2-4-10(9)12(16)17/h1-2,6-7,9-10H,3-5H2,(H,13,15)(H,16,17)/t9-,10+/m1/s1
InChIKeyNETACGBTZDYXCY-ZJUUUORDSA-N
MW266.32 g/mol
LogP1.43
Rot. Bonds4

About (1S,6R)-6-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 95357551) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is (1S,6R)-6-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID95357551
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name(1S,6R)-6-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCc1cscn1
InChIInChI=1S/C12H14N2O3S/c15-11(13-5-8-6-18-7-14-8)9-3-1-2-4-10(9)12(16)17/h1-2,6-7,9-10H,3-5H2,(H,13,15)(H,16,17)/t9-,10+/m1/s1
InChIKeyNETACGBTZDYXCY-ZJUUUORDSA-N
XLogP1.43
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.43
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

4-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63824173
6-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 55013273
2-[2-(1,3-thiazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 55260652
6-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 54913406
(1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7728149
(1S,6R)-6-(1H-imidazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962516
N-(1,3-thiazol-4-ylmethyl)prop-2-enamide
CID 63831538
(1S,6R)-6-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 114181898
1-methyl-3-(1,3-thiazol-4-ylmethyl)urea
CID 23548401
2-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 62185365
N-(cyanomethyl)-N'-(1,3-thiazol-4-ylmethyl)oxamide
CID 63824471
N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 63823743

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 95357551) is (1S,6R)-6-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)NCc1cscn1.
What is the InChIKey of (1S,6R)-6-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NETACGBTZDYXCY-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H14N2O3S/c15-11(13-5-8-6-18-7-14-8)9-3-1-2-4-10(9)12(16)17/h1-2,6-7,9-10H,3-5H2,(H,13,15)(H,16,17)/t9-,10+/m1/s1.
What are the key properties of (1S,6R)-6-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 266.32 g/mol, XLogP of 1.43, 4 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-thiazol-4-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 95357551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).