(1S,6R)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C12H15N3O3S — CID 27474525

IUPAC(1S,6R)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)Nc2nncs2)[C@@H](C(=O)O)C1
InChIInChI=1S/C12H15N3O3S/c1-6-3-8(9(11(17)18)4-7(6)2)10(16)14-12-15-13-5-19-12/h5,8-9H,3-4H2,1-2H3,(H,17,18)(H,14,15,16)/t8-,9+/m1/s1
InChIKeyZSRQWVLVDDSICO-BDAKNGLRSA-N
MW281.34 g/mol
LogP1.92
Rot. Bonds3

About (1S,6R)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 27474525) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is (1S,6R)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID27474525
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name(1S,6R)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)Nc2nncs2)[C@@H](C(=O)O)C1
InChIInChI=1S/C12H15N3O3S/c1-6-3-8(9(11(17)18)4-7(6)2)10(16)14-12-15-13-5-19-12/h5,8-9H,3-4H2,1-2H3,(H,17,18)(H,14,15,16)/t8-,9+/m1/s1
InChIKeyZSRQWVLVDDSICO-BDAKNGLRSA-N
XLogP1.92
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 27474525) is (1S,6R)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CC1=C(C)C[C@@H](C(=O)Nc2nncs2)[C@@H](C(=O)O)C1.
What is the InChIKey of (1S,6R)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZSRQWVLVDDSICO-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-6-3-8(9(11(17)18)4-7(6)2)10(16)14-12-15-13-5-19-12/h5,8-9H,3-4H2,1-2H3,(H,17,18)(H,14,15,16)/t8-,9+/m1/s1.
What are the key properties of (1S,6R)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 281.34 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 27474525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).