2-chloro-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-nitrobenzamide

C13H10ClN3O3S — CID 6896329

IUPAC2-chloro-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-nitrobenzamide
SMILESCc1ccsc1/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H10ClN3O3S/c1-8-4-5-21-12(8)7-15-16-13(18)10-3-2-9(17(19)20)6-11(10)14/h2-7H,1H3,(H,16,18)/b15-7+
InChIKeyXPRVUIOOMARIBZ-VIZOYTHASA-N
MW323.76 g/mol
LogP3.38
Rot. Bonds4

About 2-chloro-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-nitrobenzamide

2-chloro-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-nitrobenzamide (PubChem CID 6896329) has the molecular formula C13H10ClN3O3S and a molecular weight of 323.76 g/mol. Its IUPAC name is 2-chloro-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-nitrobenzamide
PubChem CID6896329
Molecular FormulaC13H10ClN3O3S
Molecular Weight323.76 g/mol
Exact Mass323.01
IUPAC Name2-chloro-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-nitrobenzamide
SMILESCc1ccsc1/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H10ClN3O3S/c1-8-4-5-21-12(8)7-15-16-13(18)10-3-2-9(17(19)20)6-11(10)14/h2-7H,1H3,(H,16,18)/b15-7+
InChIKeyXPRVUIOOMARIBZ-VIZOYTHASA-N
XLogP3.38
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

2-chloro-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 871807
2-chloro-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]-4-nitrobenzamide
CID 5413434
2,4-dichloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]benzamide
CID 4507805
2-chloro-N-[(2-fluorophenyl)methylideneamino]-4-nitrobenzamide
CID 4520200
2-chloro-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 40963819
2-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide
CID 135900983
2-chloro-N-[(E)-naphthalen-1-ylmethylideneamino]-4-nitrobenzamide
CID 5334573
2-chloro-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-nitrobenzamide
CID 4585295
2-chloro-N-[(Z)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 135554740
2,5-dimethyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]furan-3-carboxamide
CID 5412705
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-nitrobenzamide
CID 135468612
4-chloro-1-N-cyclohexyl-2-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]benzene-1,2-dicarboxamide
CID 46703966

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-nitrobenzamide (CID 6896329) is 2-chloro-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-nitrobenzamide is Cc1ccsc1/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-nitrobenzamide?
The InChIKey is XPRVUIOOMARIBZ-VIZOYTHASA-N. The full InChI is InChI=1S/C13H10ClN3O3S/c1-8-4-5-21-12(8)7-15-16-13(18)10-3-2-9(17(19)20)6-11(10)14/h2-7H,1H3,(H,16,18)/b15-7+.
What are the key properties of 2-chloro-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-nitrobenzamide?
2-chloro-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-nitrobenzamide has a molecular weight of 323.76 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 6896329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).