4-[(Z)-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]-2-nitrophenolate

C13H11N4O4S- — CID 9463629

IUPAC4-[(Z)-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]-2-nitrophenolate
SMILESCc1nc(CC(=O)N/N=C\c2ccc([O-])c([N+](=O)[O-])c2)cs1
InChIInChI=1S/C13H12N4O4S/c1-8-15-10(7-22-8)5-13(19)16-14-6-9-2-3-12(18)11(4-9)17(20)21/h2-4,6-7,18H,5H2,1H3,(H,16,19)/p-1/b14-6-
InChIKeyPHNAWFUDYZUNIN-NSIKDUERSA-M
MW319.32 g/mol
LogP1.13
Rot. Bonds5

About 4-[(Z)-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]-2-nitrophenolate

4-[(Z)-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]-2-nitrophenolate (PubChem CID 9463629) has the molecular formula C13H11N4O4S- and a molecular weight of 319.32 g/mol. Its IUPAC name is 4-[(Z)-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[(Z)-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]-2-nitrophenolate
PubChem CID9463629
Molecular FormulaC13H11N4O4S-
Molecular Weight319.32 g/mol
Exact Mass319.05
IUPAC Name4-[(Z)-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]-2-nitrophenolate
SMILESCc1nc(CC(=O)N/N=C\c2ccc([O-])c([N+](=O)[O-])c2)cs1
InChIInChI=1S/C13H12N4O4S/c1-8-15-10(7-22-8)5-13(19)16-14-6-9-2-3-12(18)11(4-9)17(20)21/h2-4,6-7,18H,5H2,1H3,(H,16,19)/p-1/b14-6-
InChIKeyPHNAWFUDYZUNIN-NSIKDUERSA-M
XLogP1.13
TPSA120.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.13
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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Related Compounds

N-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9463624
2-(2-methyl-1,3-thiazol-4-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 6069223
N-[(4-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 4007901
N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9029664
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide
CID 135702498
N-[(3,5-dimethoxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 4843582
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 5000162
N-[(2,6-dichlorophenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 5106080
4-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-nitrophenolate
CID 8897399
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 4531211
4-[[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate
CID 7894601
N-[(Z)-[4-(2-amino-2-oxoethoxy)-3,5-dimethoxyphenyl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 8826639

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]-2-nitrophenolate?
The IUPAC name of 4-[(Z)-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]-2-nitrophenolate (CID 9463629) is 4-[(Z)-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]-2-nitrophenolate.
What is the SMILES notation for 4-[(Z)-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]-2-nitrophenolate?
The canonical SMILES for 4-[(Z)-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]-2-nitrophenolate is Cc1nc(CC(=O)N/N=C\c2ccc([O-])c([N+](=O)[O-])c2)cs1.
What is the InChIKey of 4-[(Z)-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]-2-nitrophenolate?
The InChIKey is PHNAWFUDYZUNIN-NSIKDUERSA-M. The full InChI is InChI=1S/C13H12N4O4S/c1-8-15-10(7-22-8)5-13(19)16-14-6-9-2-3-12(18)11(4-9)17(20)21/h2-4,6-7,18H,5H2,1H3,(H,16,19)/p-1/b14-6-.
What are the key properties of 4-[(Z)-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]-2-nitrophenolate?
4-[(Z)-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]-2-nitrophenolate has a molecular weight of 319.32 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]-2-nitrophenolate is sourced from PubChem (CID 9463629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).