(E)-3-(4-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C17H12N4O3S — CID 27991288

IUPAC(E)-3-(4-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C17H12N4O3S/c22-15(11-8-12-6-9-14(10-7-12)21(23)24)18-17-20-19-16(25-17)13-4-2-1-3-5-13/h1-11H,(H,18,20,22)/b11-8+
InChIKeyLUTRLWYXAAFOBC-DHZHZOJOSA-N
MW352.38 g/mol
LogP3.77
Rot. Bonds5

About (E)-3-(4-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-3-(4-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 27991288) has the molecular formula C17H12N4O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID27991288
Molecular FormulaC17H12N4O3S
Molecular Weight352.38 g/mol
Exact Mass352.06
IUPAC Name(E)-3-(4-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C17H12N4O3S/c22-15(11-8-12-6-9-14(10-7-12)21(23)24)18-17-20-19-16(25-17)13-4-2-1-3-5-13/h1-11H,(H,18,20,22)/b11-8+
InChIKeyLUTRLWYXAAFOBC-DHZHZOJOSA-N
XLogP3.77
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 25115358
(E)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 1047668
(E)-3-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 744044
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 896521
(E)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 108732758
(E)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 744042
methyl N-[5-[[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065466
3-(4-nitrophenyl)-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]prop-2-enamide
CID 3548894
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
(E)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 60576198
(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 6024979
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 28858305

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 27991288) is (E)-3-(4-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1nnc(-c2ccccc2)s1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is LUTRLWYXAAFOBC-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H12N4O3S/c22-15(11-8-12-6-9-14(10-7-12)21(23)24)18-17-20-19-16(25-17)13-4-2-1-3-5-13/h1-11H,(H,18,20,22)/b11-8+.
What are the key properties of (E)-3-(4-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(4-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 352.38 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 27991288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).