(1R,6R)-6-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H18N2O5S — CID 741145

IUPAC(1R,6R)-6-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)c1sc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)nc1C
InChIInChI=1S/C15H18N2O5S/c1-3-22-14(21)11-8(2)16-15(23-11)17-12(18)9-6-4-5-7-10(9)13(19)20/h4-5,9-10H,3,6-7H2,1-2H3,(H,19,20)(H,16,17,18)/t9-,10-/m1/s1
InChIKeyWGCWCSLPWMAEIY-NXEZZACHSA-N
MW338.39 g/mol
LogP2.23
Rot. Bonds5

About (1R,6R)-6-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6R)-6-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 741145) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is (1R,6R)-6-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-6-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID741145
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Name(1R,6R)-6-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)c1sc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)nc1C
InChIInChI=1S/C15H18N2O5S/c1-3-22-14(21)11-8(2)16-15(23-11)17-12(18)9-6-4-5-7-10(9)13(19)20/h4-5,9-10H,3,6-7H2,1-2H3,(H,19,20)(H,16,17,18)/t9-,10-/m1/s1
InChIKeyWGCWCSLPWMAEIY-NXEZZACHSA-N
XLogP2.23
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17376307
3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2930822
ethyl 2-(ethoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 897799
ethyl 2-(cyclohexanecarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 868821
(1S,6R)-6-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1292937
(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40537606
ethyl 2-(hydrazinecarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 86635202
ethyl 4-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazole-5-carboxylate
CID 53419430
6-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6465288
ethyl 4-methyl-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 3663745
6-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 19587998
ethyl 2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 35760818

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-6-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 741145) is (1R,6R)-6-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-6-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-6-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCOC(=O)c1sc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)nc1C.
What is the InChIKey of (1R,6R)-6-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is WGCWCSLPWMAEIY-NXEZZACHSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-3-22-14(21)11-8(2)16-15(23-11)17-12(18)9-6-4-5-7-10(9)13(19)20/h4-5,9-10H,3,6-7H2,1-2H3,(H,19,20)(H,16,17,18)/t9-,10-/m1/s1.
What are the key properties of (1R,6R)-6-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6R)-6-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 338.39 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 741145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).