N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

C21H18N4O3S2 — CID 2928857

IUPACN-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)C=Cc3ccccc3)s2)cc1
InChIInChI=1S/C21H18N4O3S2/c1-14(26)16-8-10-17(11-9-16)22-19(28)13-29-21-25-24-20(30-21)23-18(27)12-7-15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,22,28)(H,23,24,27)
InChIKeyVFNHGZPODMUBNP-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.12
Rot. Bonds8

About N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (PubChem CID 2928857) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
PubChem CID2928857
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC NameN-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)C=Cc3ccccc3)s2)cc1
InChIInChI=1S/C21H18N4O3S2/c1-14(26)16-8-10-17(11-9-16)22-19(28)13-29-21-25-24-20(30-21)23-18(27)12-7-15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,22,28)(H,23,24,27)
InChIKeyVFNHGZPODMUBNP-UHFFFAOYSA-N
XLogP4.12
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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)-N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 1319954
(E)-N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 6271100
(Z)-N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 18553395
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 3255148
(E)-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 2295628
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(2-phenylethenyl)phenyl]acetamide
CID 606943
N-phenyl-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
CID 3997931
N-(4-acetylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2457092
(E)-3-(3,4-dimethoxyphenyl)-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 40832595
N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
CID 3220489
(E)-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 1313320
N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 40832344

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (CID 2928857) is N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is CC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)C=Cc3ccccc3)s2)cc1.
What is the InChIKey of N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The InChIKey is VFNHGZPODMUBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c1-14(26)16-8-10-17(11-9-16)22-19(28)13-29-21-25-24-20(30-21)23-18(27)12-7-15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,22,28)(H,23,24,27).
What are the key properties of N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide has a molecular weight of 438.53 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 2928857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).