3-(5-chloro-2-sulfanylidenecyclohex-3-ene-1-carbonyl)-1,3-thiazolidine-2-carboxylic acid

C11H12ClNO3S2 — CID 123260037

IUPAC3-(5-chloro-2-sulfanylidenecyclohex-3-ene-1-carbonyl)-1,3-thiazolidine-2-carboxylic acid
SMILESO=C(O)C1SCCN1C(=O)C1CC(Cl)C=CC1=S
InChIInChI=1S/C11H12ClNO3S2/c12-6-1-2-8(17)7(5-6)9(14)13-3-4-18-10(13)11(15)16/h1-2,6-7,10H,3-5H2,(H,15,16)
InChIKeyFRMNPPZSXPMGTO-UHFFFAOYSA-N
MW305.81 g/mol
LogP1.53
Rot. Bonds2

About 3-(5-chloro-2-sulfanylidenecyclohex-3-ene-1-carbonyl)-1,3-thiazolidine-2-carboxylic acid

3-(5-chloro-2-sulfanylidenecyclohex-3-ene-1-carbonyl)-1,3-thiazolidine-2-carboxylic acid (PubChem CID 123260037) has the molecular formula C11H12ClNO3S2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 3-(5-chloro-2-sulfanylidenecyclohex-3-ene-1-carbonyl)-1,3-thiazolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-chloro-2-sulfanylidenecyclohex-3-ene-1-carbonyl)-1,3-thiazolidine-2-carboxylic acid
PubChem CID123260037
Molecular FormulaC11H12ClNO3S2
Molecular Weight305.81 g/mol
Exact Mass304.99
IUPAC Name3-(5-chloro-2-sulfanylidenecyclohex-3-ene-1-carbonyl)-1,3-thiazolidine-2-carboxylic acid
SMILESO=C(O)C1SCCN1C(=O)C1CC(Cl)C=CC1=S
InChIInChI=1S/C11H12ClNO3S2/c12-6-1-2-8(17)7(5-6)9(14)13-3-4-18-10(13)11(15)16/h1-2,6-7,10H,3-5H2,(H,15,16)
InChIKeyFRMNPPZSXPMGTO-UHFFFAOYSA-N
XLogP1.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-sulfanylidenecyclohex-3-ene-1-carbonyl)-1,3-thiazolidine-2-carboxylic acid?
The IUPAC name of 3-(5-chloro-2-sulfanylidenecyclohex-3-ene-1-carbonyl)-1,3-thiazolidine-2-carboxylic acid (CID 123260037) is 3-(5-chloro-2-sulfanylidenecyclohex-3-ene-1-carbonyl)-1,3-thiazolidine-2-carboxylic acid.
What is the SMILES notation for 3-(5-chloro-2-sulfanylidenecyclohex-3-ene-1-carbonyl)-1,3-thiazolidine-2-carboxylic acid?
The canonical SMILES for 3-(5-chloro-2-sulfanylidenecyclohex-3-ene-1-carbonyl)-1,3-thiazolidine-2-carboxylic acid is O=C(O)C1SCCN1C(=O)C1CC(Cl)C=CC1=S.
What is the InChIKey of 3-(5-chloro-2-sulfanylidenecyclohex-3-ene-1-carbonyl)-1,3-thiazolidine-2-carboxylic acid?
The InChIKey is FRMNPPZSXPMGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3S2/c12-6-1-2-8(17)7(5-6)9(14)13-3-4-18-10(13)11(15)16/h1-2,6-7,10H,3-5H2,(H,15,16).
What are the key properties of 3-(5-chloro-2-sulfanylidenecyclohex-3-ene-1-carbonyl)-1,3-thiazolidine-2-carboxylic acid?
3-(5-chloro-2-sulfanylidenecyclohex-3-ene-1-carbonyl)-1,3-thiazolidine-2-carboxylic acid has a molecular weight of 305.81 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-sulfanylidenecyclohex-3-ene-1-carbonyl)-1,3-thiazolidine-2-carboxylic acid is sourced from PubChem (CID 123260037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).