(E)-2-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide

C15H14N4O2S2 — CID 19212547

IUPAC(E)-2-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
SMILESCCSc1nnc(NC(=O)/C(C#N)=C/c2ccccc2OC)s1
InChIInChI=1S/C15H14N4O2S2/c1-3-22-15-19-18-14(23-15)17-13(20)11(9-16)8-10-6-4-5-7-12(10)21-2/h4-8H,3H2,1-2H3,(H,17,18,20)/b11-8+
InChIKeyVSUGCFFMVISEGM-DHZHZOJOSA-N
MW346.44 g/mol
LogP3.20
Rot. Bonds6

About (E)-2-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide

(E)-2-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 19212547) has the molecular formula C15H14N4O2S2 and a molecular weight of 346.44 g/mol. Its IUPAC name is (E)-2-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID19212547
Molecular FormulaC15H14N4O2S2
Molecular Weight346.44 g/mol
Exact Mass346.06
IUPAC Name(E)-2-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
SMILESCCSc1nnc(NC(=O)/C(C#N)=C/c2ccccc2OC)s1
InChIInChI=1S/C15H14N4O2S2/c1-3-22-15-19-18-14(23-15)17-13(20)11(9-16)8-10-6-4-5-7-12(10)21-2/h4-8H,3H2,1-2H3,(H,17,18,20)/b11-8+
InChIKeyVSUGCFFMVISEGM-DHZHZOJOSA-N
XLogP3.20
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 53.20
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'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19212509
(E)-2-cyano-N-(2,6-diethylphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 19175490
(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-phenylprop-2-enamide
CID 19227273
(E)-2-cyano-N,3-bis(2-methoxyphenyl)prop-2-enamide
CID 2713805
(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19227220
(E)-2-cyano-3-(2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 19175621
(E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-diphenylprop-2-enamide
CID 19212139
(E)-2-cyano-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 19227363
(E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(2-methoxyphenyl)prop-2-enamide
CID 19195587
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)propanamide
CID 2641026
(E)-2-cyano-3-(2-propoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 19206693
(E)-3-(4-butoxyphenyl)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide
CID 19227353

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide (CID 19212547) is (E)-2-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide is CCSc1nnc(NC(=O)/C(C#N)=C/c2ccccc2OC)s1.
What is the InChIKey of (E)-2-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is VSUGCFFMVISEGM-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H14N4O2S2/c1-3-22-15-19-18-14(23-15)17-13(20)11(9-16)8-10-6-4-5-7-12(10)21-2/h4-8H,3H2,1-2H3,(H,17,18,20)/b11-8+.
What are the key properties of (E)-2-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 346.44 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19212547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).