(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide

C14H8ClN3O3S — CID 9211056

IUPAC(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1cc(Cl)c2c(c1)OCO2)C(=O)Nc1nccs1
InChIInChI=1S/C14H8ClN3O3S/c15-10-4-8(5-11-12(10)21-7-20-11)3-9(6-16)13(19)18-14-17-1-2-22-14/h1-5H,7H2,(H,17,18,19)/b9-3+
InChIKeyPKEPPCKQDDHIGE-YCRREMRBSA-N
MW333.76 g/mol
LogP3.07
Rot. Bonds3

About (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 9211056) has the molecular formula C14H8ClN3O3S and a molecular weight of 333.76 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID9211056
Molecular FormulaC14H8ClN3O3S
Molecular Weight333.76 g/mol
Exact Mass333.00
IUPAC Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1cc(Cl)c2c(c1)OCO2)C(=O)Nc1nccs1
InChIInChI=1S/C14H8ClN3O3S/c15-10-4-8(5-11-12(10)21-7-20-11)3-9(6-16)13(19)18-14-17-1-2-22-14/h1-5H,7H2,(H,17,18,19)/b9-3+
InChIKeyPKEPPCKQDDHIGE-YCRREMRBSA-N
XLogP3.07
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.76
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 6212254
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 9187370
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 43025648
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 9211167
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 9398740
(Z)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2414857
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 9186304
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 9353125
(E)-2-cyano-N-(1,3-thiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 2362469
(Z)-3-[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913845
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 9211089
(Z)-3-[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913526

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 9211056) is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is N#C/C(=C\c1cc(Cl)c2c(c1)OCO2)C(=O)Nc1nccs1.
What is the InChIKey of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is PKEPPCKQDDHIGE-YCRREMRBSA-N. The full InChI is InChI=1S/C14H8ClN3O3S/c15-10-4-8(5-11-12(10)21-7-20-11)3-9(6-16)13(19)18-14-17-1-2-22-14/h1-5H,7H2,(H,17,18,19)/b9-3+.
What are the key properties of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 333.76 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 9211056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).