4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide

C11H12ClN3OS2 — CID 53264989

IUPAC4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide
SMILESC=CCn1c(NC(=O)CCCCl)c(C#N)sc1=S
InChIInChI=1S/C11H12ClN3OS2/c1-2-6-15-10(8(7-13)18-11(15)17)14-9(16)4-3-5-12/h2H,1,3-6H2,(H,14,16)
InChIKeyOYCHKKRCINZQTD-UHFFFAOYSA-N
MW301.82 g/mol
LogP3.29
Rot. Bonds6

About 4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide

4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide (PubChem CID 53264989) has the molecular formula C11H12ClN3OS2 and a molecular weight of 301.82 g/mol. Its IUPAC name is 4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide.

Molecular Properties

Compound Name4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide
PubChem CID53264989
Molecular FormulaC11H12ClN3OS2
Molecular Weight301.82 g/mol
Exact Mass301.01
IUPAC Name4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide
SMILESC=CCn1c(NC(=O)CCCCl)c(C#N)sc1=S
InChIInChI=1S/C11H12ClN3OS2/c1-2-6-15-10(8(7-13)18-11(15)17)14-9(16)4-3-5-12/h2H,1,3-6H2,(H,14,16)
InChIKeyOYCHKKRCINZQTD-UHFFFAOYSA-N
XLogP3.29
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide?
The IUPAC name of 4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide (CID 53264989) is 4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide.
What is the SMILES notation for 4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide?
The canonical SMILES for 4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide is C=CCn1c(NC(=O)CCCCl)c(C#N)sc1=S.
What is the InChIKey of 4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide?
The InChIKey is OYCHKKRCINZQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS2/c1-2-6-15-10(8(7-13)18-11(15)17)14-9(16)4-3-5-12/h2H,1,3-6H2,(H,14,16).
What are the key properties of 4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide?
4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide has a molecular weight of 301.82 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide is sourced from PubChem (CID 53264989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).