4-[[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate

C12H10N5O4S- — CID 7894601

IUPAC4-[[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate
SMILESCc1nc(N)sc1C(=O)NN=Cc1ccc([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C12H11N5O4S/c1-6-10(22-12(13)15-6)11(19)16-14-5-7-2-3-9(18)8(4-7)17(20)21/h2-5,18H,1H3,(H2,13,15)(H,16,19)/p-1
InChIKeyIXQCFBLDIDTPEP-UHFFFAOYSA-M
MW320.31 g/mol
LogP0.78
Rot. Bonds4

About 4-[[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate

4-[[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate (PubChem CID 7894601) has the molecular formula C12H10N5O4S- and a molecular weight of 320.31 g/mol. Its IUPAC name is 4-[[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate
PubChem CID7894601
Molecular FormulaC12H10N5O4S-
Molecular Weight320.31 g/mol
Exact Mass320.05
IUPAC Name4-[[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate
SMILESCc1nc(N)sc1C(=O)NN=Cc1ccc([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C12H11N5O4S/c1-6-10(22-12(13)15-6)11(19)16-14-5-7-2-3-9(18)8(4-7)17(20)21/h2-5,18H,1H3,(H2,13,15)(H,16,19)/p-1
InChIKeyIXQCFBLDIDTPEP-UHFFFAOYSA-M
XLogP0.78
TPSA146.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 50.78
H-Bond Donors ≤ 52
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-amino-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 136702168
2-amino-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide
CID 110511440
2-amino-4-methyl-N-[(3-methylphenyl)methylideneamino]-1,3-thiazole-5-carboxamide
CID 727684
2-amino-N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 110510231
2-amino-N-[(Z)-(3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 5398570
2-amino-4-methyl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide
CID 5398429
4-[[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-nitrophenolate
CID 3383054
2-amino-4-methyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-thiazole-5-carboxamide
CID 75362340
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 110337589
2-amino-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazole-5-carboxamide
CID 5435424
2-amino-N-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 110510256
4-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-nitrophenolate
CID 8897399

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate?
The IUPAC name of 4-[[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate (CID 7894601) is 4-[[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate.
What is the SMILES notation for 4-[[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate?
The canonical SMILES for 4-[[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate is Cc1nc(N)sc1C(=O)NN=Cc1ccc([O-])c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate?
The InChIKey is IXQCFBLDIDTPEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11N5O4S/c1-6-10(22-12(13)15-6)11(19)16-14-5-7-2-3-9(18)8(4-7)17(20)21/h2-5,18H,1H3,(H2,13,15)(H,16,19)/p-1.
What are the key properties of 4-[[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate?
4-[[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate has a molecular weight of 320.31 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate is sourced from PubChem (CID 7894601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).