(E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide

C14H13N5O2S2 — CID 30588800

IUPAC(E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCCN(C(C)=O)c1nc(/C=C(\C#N)C(=O)Nc2nccs2)cs1
InChIInChI=1S/C14H13N5O2S2/c1-3-19(9(2)20)14-17-11(8-23-14)6-10(7-15)12(21)18-13-16-4-5-22-13/h4-6,8H,3H2,1-2H3,(H,16,18,21)/b10-6+
InChIKeyJAYLIDBSADPABB-UXBLZVDNSA-N
MW347.43 g/mol
LogP2.52
Rot. Bonds5

About (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide

(E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 30588800) has the molecular formula C14H13N5O2S2 and a molecular weight of 347.43 g/mol. Its IUPAC name is (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID30588800
Molecular FormulaC14H13N5O2S2
Molecular Weight347.43 g/mol
Exact Mass347.05
IUPAC Name(E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCCN(C(C)=O)c1nc(/C=C(\C#N)C(=O)Nc2nccs2)cs1
InChIInChI=1S/C14H13N5O2S2/c1-3-19(9(2)20)14-17-11(8-23-14)6-10(7-15)12(21)18-13-16-4-5-22-13/h4-6,8H,3H2,1-2H3,(H,16,18,21)/b10-6+
InChIKeyJAYLIDBSADPABB-UXBLZVDNSA-N
XLogP2.52
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 30588800) is (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is CCN(C(C)=O)c1nc(/C=C(\C#N)C(=O)Nc2nccs2)cs1.
What is the InChIKey of (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is JAYLIDBSADPABB-UXBLZVDNSA-N. The full InChI is InChI=1S/C14H13N5O2S2/c1-3-19(9(2)20)14-17-11(8-23-14)6-10(7-15)12(21)18-13-16-4-5-22-13/h4-6,8H,3H2,1-2H3,(H,16,18,21)/b10-6+.
What are the key properties of (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 347.43 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 30588800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).