methyl 2-(diaminomethylideneamino)-5-(3-nitrophenyl)-1,3-thiazole-4-carboxylate;hydrochloride

C12H12ClN5O4S — CID 18323149

IUPACmethyl 2-(diaminomethylideneamino)-5-(3-nitrophenyl)-1,3-thiazole-4-carboxylate;hydrochloride
SMILESCOC(=O)c1nc(N=C(N)N)sc1-c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C12H11N5O4S.ClH/c1-21-10(18)8-9(22-12(15-8)16-11(13)14)6-3-2-4-7(5-6)17(19)20;/h2-5H,1H3,(H4,13,14,15,16);1H
InChIKeyZTBGQHIFGHSDIQ-UHFFFAOYSA-N
MW357.78 g/mol
LogP1.83
Rot. Bonds4

About methyl 2-(diaminomethylideneamino)-5-(3-nitrophenyl)-1,3-thiazole-4-carboxylate;hydrochloride

methyl 2-(diaminomethylideneamino)-5-(3-nitrophenyl)-1,3-thiazole-4-carboxylate;hydrochloride (PubChem CID 18323149) has the molecular formula C12H12ClN5O4S and a molecular weight of 357.78 g/mol. Its IUPAC name is methyl 2-(diaminomethylideneamino)-5-(3-nitrophenyl)-1,3-thiazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(diaminomethylideneamino)-5-(3-nitrophenyl)-1,3-thiazole-4-carboxylate;hydrochloride
PubChem CID18323149
Molecular FormulaC12H12ClN5O4S
Molecular Weight357.78 g/mol
Exact Mass357.03
IUPAC Namemethyl 2-(diaminomethylideneamino)-5-(3-nitrophenyl)-1,3-thiazole-4-carboxylate;hydrochloride
SMILESCOC(=O)c1nc(N=C(N)N)sc1-c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C12H11N5O4S.ClH/c1-21-10(18)8-9(22-12(15-8)16-11(13)14)6-3-2-4-7(5-6)17(19)20;/h2-5H,1H3,(H4,13,14,15,16);1H
InChIKeyZTBGQHIFGHSDIQ-UHFFFAOYSA-N
XLogP1.83
TPSA146.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.78
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

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CID 174443884
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl 3-nitro-5-(3-nitrophenyl)-1,2-oxazole-4-carboxylate
CID 122207396
ethyl 4-methyl-2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 47061933
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CID 15667866
4-methoxy-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
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methyl 2-(3-nitrophenyl)-1-benzofuran-7-carboxylate
CID 70421121
methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrophenyl)-6-oxopyrimidine-4-carboxylate
CID 68882882
methyl N-[3-(3-nitrophenyl)phenyl]carbamate
CID 110459530
methyl 2-ethyl-5-(3-methylphenyl)-1,3-thiazole-4-carboxylate
CID 123763604

Frequently Asked Questions

What is the IUPAC name of methyl 2-(diaminomethylideneamino)-5-(3-nitrophenyl)-1,3-thiazole-4-carboxylate;hydrochloride?
The IUPAC name of methyl 2-(diaminomethylideneamino)-5-(3-nitrophenyl)-1,3-thiazole-4-carboxylate;hydrochloride (CID 18323149) is methyl 2-(diaminomethylideneamino)-5-(3-nitrophenyl)-1,3-thiazole-4-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-(diaminomethylideneamino)-5-(3-nitrophenyl)-1,3-thiazole-4-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-(diaminomethylideneamino)-5-(3-nitrophenyl)-1,3-thiazole-4-carboxylate;hydrochloride is COC(=O)c1nc(N=C(N)N)sc1-c1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of methyl 2-(diaminomethylideneamino)-5-(3-nitrophenyl)-1,3-thiazole-4-carboxylate;hydrochloride?
The InChIKey is ZTBGQHIFGHSDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O4S.ClH/c1-21-10(18)8-9(22-12(15-8)16-11(13)14)6-3-2-4-7(5-6)17(19)20;/h2-5H,1H3,(H4,13,14,15,16);1H.
What are the key properties of methyl 2-(diaminomethylideneamino)-5-(3-nitrophenyl)-1,3-thiazole-4-carboxylate;hydrochloride?
methyl 2-(diaminomethylideneamino)-5-(3-nitrophenyl)-1,3-thiazole-4-carboxylate;hydrochloride has a molecular weight of 357.78 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(diaminomethylideneamino)-5-(3-nitrophenyl)-1,3-thiazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 18323149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).