N-[5-[(Z)-but-2-en-2-yl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide

C13H12N4O3S — CID 976113

IUPACN-[5-[(Z)-but-2-en-2-yl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
SMILESC/C=C(/C)c1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H12N4O3S/c1-3-8(2)12-15-16-13(21-12)14-11(18)9-5-4-6-10(7-9)17(19)20/h3-7H,1-2H3,(H,14,16,18)/b8-3-
InChIKeyCNKMZHICDBLYLH-BAQGIRSFSA-N
MW304.33 g/mol
LogP3.12
Rot. Bonds4

About N-[5-[(Z)-but-2-en-2-yl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide

N-[5-[(Z)-but-2-en-2-yl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide (PubChem CID 976113) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is N-[5-[(Z)-but-2-en-2-yl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[(Z)-but-2-en-2-yl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
PubChem CID976113
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC NameN-[5-[(Z)-but-2-en-2-yl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
SMILESC/C=C(/C)c1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H12N4O3S/c1-3-8(2)12-15-16-13(21-12)14-11(18)9-5-4-6-10(7-9)17(19)20/h3-7H,1-2H3,(H,14,16,18)/b8-3-
InChIKeyCNKMZHICDBLYLH-BAQGIRSFSA-N
XLogP3.12
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 1418166
3-nitro-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170547
N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 40833256
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 4080272
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
N-(2-acetamidophenyl)-3-nitrobenzamide
CID 3509024
N-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 40833270
N-(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)-3-nitrobenzamide
CID 102222192
N-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 3148817
N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 44957818
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
ethyl 4-ethyl-2-[(3-nitrobenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 23775517

Frequently Asked Questions

What is the IUPAC name of N-[5-[(Z)-but-2-en-2-yl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[5-[(Z)-but-2-en-2-yl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide (CID 976113) is N-[5-[(Z)-but-2-en-2-yl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[5-[(Z)-but-2-en-2-yl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[5-[(Z)-but-2-en-2-yl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide is C/C=C(/C)c1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of N-[5-[(Z)-but-2-en-2-yl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?
The InChIKey is CNKMZHICDBLYLH-BAQGIRSFSA-N. The full InChI is InChI=1S/C13H12N4O3S/c1-3-8(2)12-15-16-13(21-12)14-11(18)9-5-4-6-10(7-9)17(19)20/h3-7H,1-2H3,(H,14,16,18)/b8-3-.
What are the key properties of N-[5-[(Z)-but-2-en-2-yl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?
N-[5-[(Z)-but-2-en-2-yl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide has a molecular weight of 304.33 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(Z)-but-2-en-2-yl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 976113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).