[[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate

C14H7F6N3O4S — CID 2740097

IUPAC[[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate
SMILESNC(=NOC(=O)c1csc([N+](=O)[O-])c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H7F6N3O4S/c15-13(16,17)8-1-6(2-9(4-8)14(18,19)20)11(21)22-27-12(24)7-3-10(23(25)26)28-5-7/h1-5H,(H2,21,22)
InChIKeyWVEBCSOMOQRYCT-UHFFFAOYSA-N
MW427.28 g/mol
LogP4.17
Rot. Bonds4

About [[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate

[[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate (PubChem CID 2740097) has the molecular formula C14H7F6N3O4S and a molecular weight of 427.28 g/mol. Its IUPAC name is [[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate.

Molecular Properties

Compound Name[[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate
PubChem CID2740097
Molecular FormulaC14H7F6N3O4S
Molecular Weight427.28 g/mol
Exact Mass427.01
IUPAC Name[[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate
SMILESNC(=NOC(=O)c1csc([N+](=O)[O-])c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H7F6N3O4S/c15-13(16,17)8-1-6(2-9(4-8)14(18,19)20)11(21)22-27-12(24)7-3-10(23(25)26)28-5-7/h1-5H,(H2,21,22)
InChIKeyWVEBCSOMOQRYCT-UHFFFAOYSA-N
XLogP4.17
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] acetate
CID 6376050
carbamoyl 5-nitrothiophene-3-carboxylate
CID 175003959
5-[oxido(oxo)(15N)(15N)azaniumyl]thiophene-3-carboxamide
CID 10535215
[(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] N-(4-nitrophenyl)carbamate
CID 169132534
5-nitrothiophene-3-carboxylate
CID 6975462
[(Z)-(1-amino-2-chloroethylidene)amino] 3,5-bis(trifluoromethyl)benzoate
CID 6165270
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 5-nitrothiophene-3-carboxylate
CID 71889736
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
CID 19324303
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 19294229
[[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylate
CID 2808501
[[amino-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate
CID 2744130
(5-nitrothiophen-3-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 46489239

Frequently Asked Questions

What is the IUPAC name of [[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate?
The IUPAC name of [[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate (CID 2740097) is [[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate.
What is the SMILES notation for [[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate?
The canonical SMILES for [[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate is NC(=NOC(=O)c1csc([N+](=O)[O-])c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate?
The InChIKey is WVEBCSOMOQRYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F6N3O4S/c15-13(16,17)8-1-6(2-9(4-8)14(18,19)20)11(21)22-27-12(24)7-3-10(23(25)26)28-5-7/h1-5H,(H2,21,22).
What are the key properties of [[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate?
[[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate has a molecular weight of 427.28 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate is sourced from PubChem (CID 2740097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).