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

C13H12N4O3S2 — CID 3889947

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCCSc1nnc(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H12N4O3S2/c1-2-21-13-16-15-12(22-13)14-11(18)7-6-9-4-3-5-10(8-9)17(19)20/h3-8H,2H2,1H3,(H,14,15,18)
InChIKeyPUFZCIANMDBMEE-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.21
Rot. Bonds6

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

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 3889947) has the molecular formula C13H12N4O3S2 and a molecular weight of 336.40 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID3889947
Molecular FormulaC13H12N4O3S2
Molecular Weight336.40 g/mol
Exact Mass336.04
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCCSc1nnc(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H12N4O3S2/c1-2-21-13-16-15-12(22-13)14-11(18)7-6-9-4-3-5-10(8-9)17(19)20/h3-8H,2H2,1H3,(H,14,15,18)
InChIKeyPUFZCIANMDBMEE-UHFFFAOYSA-N
XLogP3.21
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 2295628
3-(3-nitrophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 3886673
(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 6024979
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 40832896
(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-chlorophenyl)prop-2-enamide
CID 19228860
(E)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 60576198
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17311817
(E)-3-(3,4-dimethoxyphenyl)-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 40827651
(E)-3-(1,3-benzodioxol-5-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 898096
(E)-3-(3,5-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 16619923
N-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 878259
(E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 903368

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide (CID 3889947) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide is CCSc1nnc(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is PUFZCIANMDBMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S2/c1-2-21-13-16-15-12(22-13)14-11(18)7-6-9-4-3-5-10(8-9)17(19)20/h3-8H,2H2,1H3,(H,14,15,18).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 336.40 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3889947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).