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

C12H9ClN4O3S — CID 16959449

IUPAC(E)-3-(4-chloro-3-nitrophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCc1nnc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C12H9ClN4O3S/c1-7-15-16-12(21-7)14-11(18)5-3-8-2-4-9(13)10(6-8)17(19)20/h2-6H,1H3,(H,14,16,18)/b5-3+
InChIKeyIKIMZVHRNQJXPC-HWKANZROSA-N
MW324.75 g/mol
LogP3.06
Rot. Bonds4

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

(E)-3-(4-chloro-3-nitrophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 16959449) has the molecular formula C12H9ClN4O3S and a molecular weight of 324.75 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-nitrophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chloro-3-nitrophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID16959449
Molecular FormulaC12H9ClN4O3S
Molecular Weight324.75 g/mol
Exact Mass324.01
IUPAC Name(E)-3-(4-chloro-3-nitrophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCc1nnc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C12H9ClN4O3S/c1-7-15-16-12(21-7)14-11(18)5-3-8-2-4-9(13)10(6-8)17(19)20/h2-6H,1H3,(H,14,16,18)/b5-3+
InChIKeyIKIMZVHRNQJXPC-HWKANZROSA-N
XLogP3.06
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.75
LogP ≤ 53.06
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

(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 6045967
(E)-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 16959470
(E)-3-(4-chloro-3-nitrophenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide
CID 953418
N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide
CID 3843470
3-(3,4-dichlorophenyl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 1313034
(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
CID 24680911
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 28677711
(E)-3-(4-chloro-3-nitrophenyl)-N-(5-chloro-2-pyridinyl)prop-2-enamide
CID 21213207
N-(3-chloro-4-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327932
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 7699851
4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-N-(4-methoxyphenyl)benzamide
CID 16959499

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 16959449) is (E)-3-(4-chloro-3-nitrophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chloro-3-nitrophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chloro-3-nitrophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is Cc1nnc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)s1.
What is the InChIKey of (E)-3-(4-chloro-3-nitrophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is IKIMZVHRNQJXPC-HWKANZROSA-N. The full InChI is InChI=1S/C12H9ClN4O3S/c1-7-15-16-12(21-7)14-11(18)5-3-8-2-4-9(13)10(6-8)17(19)20/h2-6H,1H3,(H,14,16,18)/b5-3+.
What are the key properties of (E)-3-(4-chloro-3-nitrophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(4-chloro-3-nitrophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 324.75 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-3-nitrophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 16959449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).