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

C14H16N2O5S — CID 40653195

IUPAC(1S,6R)-6-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)c1sc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)nc1C
InChIInChI=1S/C14H16N2O5S/c1-7-10(13(20)21-2)22-14(15-7)16-11(17)8-5-3-4-6-9(8)12(18)19/h3-4,8-9H,5-6H2,1-2H3,(H,18,19)(H,15,16,17)/t8-,9+/m1/s1
InChIKeyIPDBDJNTIAJKRW-BDAKNGLRSA-N
MW324.36 g/mol
LogP1.84
Rot. Bonds4

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

(1S,6R)-6-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 40653195) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is (1S,6R)-6-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID40653195
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name(1S,6R)-6-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)c1sc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)nc1C
InChIInChI=1S/C14H16N2O5S/c1-7-10(13(20)21-2)22-14(15-7)16-11(17)8-5-3-4-6-9(8)12(18)19/h3-4,8-9H,5-6H2,1-2H3,(H,18,19)(H,15,16,17)/t8-,9+/m1/s1
InChIKeyIPDBDJNTIAJKRW-BDAKNGLRSA-N
XLogP1.84
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 40653195) is (1S,6R)-6-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is COC(=O)c1sc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)nc1C.
What is the InChIKey of (1S,6R)-6-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is IPDBDJNTIAJKRW-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-7-10(13(20)21-2)22-14(15-7)16-11(17)8-5-3-4-6-9(8)12(18)19/h3-4,8-9H,5-6H2,1-2H3,(H,18,19)(H,15,16,17)/t8-,9+/m1/s1.
What are the key properties of (1S,6R)-6-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 324.36 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 40653195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).