2-amino-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide

C13H12ClN5O3S — CID 110511440

IUPAC2-amino-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide
SMILESCCc1nc(N)sc1C(=O)N/N=C\c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12ClN5O3S/c1-2-9-11(23-13(15)17-9)12(20)18-16-6-7-3-4-8(14)10(5-7)19(21)22/h3-6H,2H2,1H3,(H2,15,17)(H,18,20)/b16-6-
InChIKeyMMFXUJCSVDSWOY-SOFYXZRVSA-N
MW353.79 g/mol
LogP2.61
Rot. Bonds5

About 2-amino-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide

2-amino-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide (PubChem CID 110511440) has the molecular formula C13H12ClN5O3S and a molecular weight of 353.79 g/mol. Its IUPAC name is 2-amino-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide
PubChem CID110511440
Molecular FormulaC13H12ClN5O3S
Molecular Weight353.79 g/mol
Exact Mass353.03
IUPAC Name2-amino-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide
SMILESCCc1nc(N)sc1C(=O)N/N=C\c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12ClN5O3S/c1-2-9-11(23-13(15)17-9)12(20)18-16-6-7-3-4-8(14)10(5-7)19(21)22/h3-6H,2H2,1H3,(H2,15,17)(H,18,20)/b16-6-
InChIKeyMMFXUJCSVDSWOY-SOFYXZRVSA-N
XLogP2.61
TPSA123.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.79
LogP ≤ 52.61
H-Bond Donors ≤ 52
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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Related Compounds

4-[[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate
CID 7894601
2-amino-N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide
CID 110511371
2-amino-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide
CID 135716646
2-amino-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide
CID 136787353
2-amino-4-ethyl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide
CID 110511394
3-chloro-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6018383
3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4134979
methyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate
CID 909430
2-amino-N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide
CID 110511360
3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]benzamide
CID 693438
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-methylnaphthalene-1-carboxamide
CID 110524931
N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3277109

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-amino-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide (CID 110511440) is 2-amino-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-amino-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-amino-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide is CCc1nc(N)sc1C(=O)N/N=C\c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-amino-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide?
The InChIKey is MMFXUJCSVDSWOY-SOFYXZRVSA-N. The full InChI is InChI=1S/C13H12ClN5O3S/c1-2-9-11(23-13(15)17-9)12(20)18-16-6-7-3-4-8(14)10(5-7)19(21)22/h3-6H,2H2,1H3,(H2,15,17)(H,18,20)/b16-6-.
What are the key properties of 2-amino-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide?
2-amino-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide has a molecular weight of 353.79 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 110511440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).