4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-thiazol-2-amine

C14H9ClN4O2S2 — CID 90675452

IUPAC4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)s1
InChIInChI=1S/C14H9ClN4O2S2/c15-10-3-1-9(2-4-10)12-8-22-14(17-12)18-16-7-11-5-6-13(23-11)19(20)21/h1-8H,(H,17,18)/b16-7+
InChIKeyXJHJHSOKQACGNK-FRKPEAEDSA-N
MW364.84 g/mol
LogP4.88
Rot. Bonds5

About 4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-thiazol-2-amine

4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-thiazol-2-amine (PubChem CID 90675452) has the molecular formula C14H9ClN4O2S2 and a molecular weight of 364.84 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-thiazol-2-amine
PubChem CID90675452
Molecular FormulaC14H9ClN4O2S2
Molecular Weight364.84 g/mol
Exact Mass363.99
IUPAC Name4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)s1
InChIInChI=1S/C14H9ClN4O2S2/c15-10-3-1-9(2-4-10)12-8-22-14(17-12)18-16-7-11-5-6-13(23-11)19(20)21/h1-8H,(H,17,18)/b16-7+
InChIKeyXJHJHSOKQACGNK-FRKPEAEDSA-N
XLogP4.88
TPSA80.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-thiazol-2-amine (CID 90675452) is 4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-thiazol-2-amine is O=[N+]([O-])c1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)s1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-thiazol-2-amine?
The InChIKey is XJHJHSOKQACGNK-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H9ClN4O2S2/c15-10-3-1-9(2-4-10)12-8-22-14(17-12)18-16-7-11-5-6-13(23-11)19(20)21/h1-8H,(H,17,18)/b16-7+.
What are the key properties of 4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-thiazol-2-amine?
4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 364.84 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 90675452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).