2-chloro-N-[4-[[(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide

C19H13ClN4O4S — CID 171135913

IUPAC2-chloro-N-[4-[[(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESO=C(NN=Cc1ccc([N+](=O)[O-])s1)c1ccc(NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C19H13ClN4O4S/c20-16-4-2-1-3-15(16)19(26)22-13-7-5-12(6-8-13)18(25)23-21-11-14-9-10-17(29-14)24(27)28/h1-11H,(H,22,26)(H,23,25)
InChIKeyVNGCVEOHDZHUAD-UHFFFAOYSA-N
MW428.86 g/mol
LogP4.33
Rot. Bonds6

About 2-chloro-N-[4-[[(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide

2-chloro-N-[4-[[(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide (PubChem CID 171135913) has the molecular formula C19H13ClN4O4S and a molecular weight of 428.86 g/mol. Its IUPAC name is 2-chloro-N-[4-[[(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide
PubChem CID171135913
Molecular FormulaC19H13ClN4O4S
Molecular Weight428.86 g/mol
Exact Mass428.03
IUPAC Name2-chloro-N-[4-[[(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESO=C(NN=Cc1ccc([N+](=O)[O-])s1)c1ccc(NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C19H13ClN4O4S/c20-16-4-2-1-3-15(16)19(26)22-13-7-5-12(6-8-13)18(25)23-21-11-14-9-10-17(29-14)24(27)28/h1-11H,(H,22,26)(H,23,25)
InChIKeyVNGCVEOHDZHUAD-UHFFFAOYSA-N
XLogP4.33
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.86
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-N-[4-[[(Z)-(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide
CID 92847304
4-[(4-fluorobenzoyl)amino]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 86809549
4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6246125
4-hydroxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 789061
4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5406594
4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5393549
2-bromo-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6013567
4-(dimethylamino)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44593523
4-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 3663595
3-acetamido-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6026824
3-[(3-nitrobenzoyl)amino]-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 171136003
N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]pyridine-2-carboxamide
CID 5334616

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-[[(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide (CID 171135913) is 2-chloro-N-[4-[[(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-[[(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide is O=C(NN=Cc1ccc([N+](=O)[O-])s1)c1ccc(NC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[4-[[(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide?
The InChIKey is VNGCVEOHDZHUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O4S/c20-16-4-2-1-3-15(16)19(26)22-13-7-5-12(6-8-13)18(25)23-21-11-14-9-10-17(29-14)24(27)28/h1-11H,(H,22,26)(H,23,25).
What are the key properties of 2-chloro-N-[4-[[(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide?
2-chloro-N-[4-[[(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide has a molecular weight of 428.86 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 171135913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).