2-ethoxy-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C20H19N3O2S2 — CID 2223318

IUPAC2-ethoxy-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCOc1ccccc1C(=O)Nc1nnc(SC/C=C/c2ccccc2)s1
InChIInChI=1S/C20H19N3O2S2/c1-2-25-17-13-7-6-12-16(17)18(24)21-19-22-23-20(27-19)26-14-8-11-15-9-4-3-5-10-15/h3-13H,2,14H2,1H3,(H,21,22,24)/b11-8+
InChIKeyJQFCSQTYSUMHGA-DHZHZOJOSA-N
MW397.53 g/mol
LogP4.99
Rot. Bonds8

About 2-ethoxy-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

2-ethoxy-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 2223318) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 2-ethoxy-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID2223318
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Name2-ethoxy-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCOc1ccccc1C(=O)Nc1nnc(SC/C=C/c2ccccc2)s1
InChIInChI=1S/C20H19N3O2S2/c1-2-25-17-13-7-6-12-16(17)18(24)21-19-22-23-20(27-19)26-14-8-11-15-9-4-3-5-10-15/h3-13H,2,14H2,1H3,(H,21,22,24)/b11-8+
InChIKeyJQFCSQTYSUMHGA-DHZHZOJOSA-N
XLogP4.99
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 872228
2-ethoxy-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1266603
2-ethoxy-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 7096108
2-ethoxy-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 7096103
3,5-dichloro-4-methoxy-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 18865026
ethyl 2-[[5-[(2-phenoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 35770446
2-(4-methoxyphenyl)-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 19114730
2-[[5-[(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61285140
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 42448566
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 16592447
1-(3,4-dimethoxyphenyl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829963

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-ethoxy-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 2223318) is 2-ethoxy-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-ethoxy-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is CCOc1ccccc1C(=O)Nc1nnc(SC/C=C/c2ccccc2)s1.
What is the InChIKey of 2-ethoxy-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is JQFCSQTYSUMHGA-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-2-25-17-13-7-6-12-16(17)18(24)21-19-22-23-20(27-19)26-14-8-11-15-9-4-3-5-10-15/h3-13H,2,14H2,1H3,(H,21,22,24)/b11-8+.
What are the key properties of 2-ethoxy-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
2-ethoxy-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 397.53 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 2223318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).