N-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]acetamide

C12H12N6O3S — CID 168628252

IUPACN-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]acetamide
SMILESCC(=O)Nc1ccc(C=NNc2nc(N)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N6O3S/c1-7(19)15-9-3-2-8(4-10(9)18(20)21)5-14-17-12-16-11(13)6-22-12/h2-6H,13H2,1H3,(H,15,19)(H,16,17)
InChIKeyNFKKFDKIOSWSEG-UHFFFAOYSA-N
MW320.33 g/mol
LogP2.04
Rot. Bonds5

About N-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]acetamide

N-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]acetamide (PubChem CID 168628252) has the molecular formula C12H12N6O3S and a molecular weight of 320.33 g/mol. Its IUPAC name is N-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]acetamide
PubChem CID168628252
Molecular FormulaC12H12N6O3S
Molecular Weight320.33 g/mol
Exact Mass320.07
IUPAC NameN-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]acetamide
SMILESCC(=O)Nc1ccc(C=NNc2nc(N)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N6O3S/c1-7(19)15-9-3-2-8(4-10(9)18(20)21)5-14-17-12-16-11(13)6-22-12/h2-6H,13H2,1H3,(H,15,19)(H,16,17)
InChIKeyNFKKFDKIOSWSEG-UHFFFAOYSA-N
XLogP2.04
TPSA135.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-N-[(3-fluoro-4-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625811
2-N-[[3-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628370
N-[4-[(carbamoylhydrazinylidene)methyl]-2-nitrophenyl]acetamide
CID 168533920
2-N-[[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628078
2-N-[(3-fluoro-4-methoxy-5-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627932
3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 168625605
2-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627486
2-N-[[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626329
4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid
CID 168625512
4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-N-methylbenzamide
CID 168626559
2-N-[(2,6-dichloro-3-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625690
4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-fluorophenol
CID 168625668

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]acetamide?
The IUPAC name of N-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]acetamide (CID 168628252) is N-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]acetamide.
What is the SMILES notation for N-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]acetamide?
The canonical SMILES for N-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]acetamide is CC(=O)Nc1ccc(C=NNc2nc(N)cs2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]acetamide?
The InChIKey is NFKKFDKIOSWSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O3S/c1-7(19)15-9-3-2-8(4-10(9)18(20)21)5-14-17-12-16-11(13)6-22-12/h2-6H,13H2,1H3,(H,15,19)(H,16,17).
What are the key properties of N-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]acetamide?
N-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]acetamide has a molecular weight of 320.33 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]acetamide is sourced from PubChem (CID 168628252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).