methyl 3-methyl-5-[(phenylhydrazinylidene)methyl]thiadiazol-3-ium-4-carboxylate

C12H13N4O2S+ — CID 14913992

IUPACmethyl 3-methyl-5-[(phenylhydrazinylidene)methyl]thiadiazol-3-ium-4-carboxylate
SMILESCOC(=O)c1c(C=NNc2ccccc2)sn[n+]1C
InChIInChI=1S/C12H12N4O2S/c1-16-11(12(17)18-2)10(19-15-16)8-13-14-9-6-4-3-5-7-9/h3-8H,1-2H3/p+1
InChIKeyRZZNRBXYZQSNSO-UHFFFAOYSA-O
MW277.33 g/mol
LogP1.20
Rot. Bonds4

About methyl 3-methyl-5-[(phenylhydrazinylidene)methyl]thiadiazol-3-ium-4-carboxylate

methyl 3-methyl-5-[(phenylhydrazinylidene)methyl]thiadiazol-3-ium-4-carboxylate (PubChem CID 14913992) has the molecular formula C12H13N4O2S+ and a molecular weight of 277.33 g/mol. Its IUPAC name is methyl 3-methyl-5-[(phenylhydrazinylidene)methyl]thiadiazol-3-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-5-[(phenylhydrazinylidene)methyl]thiadiazol-3-ium-4-carboxylate
PubChem CID14913992
Molecular FormulaC12H13N4O2S+
Molecular Weight277.33 g/mol
Exact Mass277.08
IUPAC Namemethyl 3-methyl-5-[(phenylhydrazinylidene)methyl]thiadiazol-3-ium-4-carboxylate
SMILESCOC(=O)c1c(C=NNc2ccccc2)sn[n+]1C
InChIInChI=1S/C12H12N4O2S/c1-16-11(12(17)18-2)10(19-15-16)8-13-14-9-6-4-3-5-7-9/h3-8H,1-2H3/p+1
InChIKeyRZZNRBXYZQSNSO-UHFFFAOYSA-O
XLogP1.20
TPSA67.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(phenylhydrazinylidene)-1-[4-[2-(phenylhydrazinylidene)acetyl]phenyl]ethanone
CID 2749285
methyl 3-bromo-2-[(phenylhydrazinylidene)methyl]benzoate
CID 169384174
4-[(2Z)-2-[(2-methoxycarbonylphenyl)methylidene]hydrazinyl]benzoic acid
CID 8971364
4-[2-[(4-methoxycarbonyl-5-methyl-3-phenyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
CID 4918762
4-[(2E)-2-[(4-methoxycarbonyl-5-methyl-3-phenyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
CID 135678437
4-[(2E)-2-[(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
CID 135648299
2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 8878410
4-(2-benzylidenehydrazinyl)benzoic acid
CID 66776702
methyl 4-methyl-2-[(2Z)-2-(pyridin-2-ylmethylidene)hydrazinyl]-1,3-thiazole-5-carboxylate
CID 42420688
methyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate
CID 74861828
methane;methyl 4-anilinobenzoate
CID 160948347
methyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate
CID 4090499

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-[(phenylhydrazinylidene)methyl]thiadiazol-3-ium-4-carboxylate?
The IUPAC name of methyl 3-methyl-5-[(phenylhydrazinylidene)methyl]thiadiazol-3-ium-4-carboxylate (CID 14913992) is methyl 3-methyl-5-[(phenylhydrazinylidene)methyl]thiadiazol-3-ium-4-carboxylate.
What is the SMILES notation for methyl 3-methyl-5-[(phenylhydrazinylidene)methyl]thiadiazol-3-ium-4-carboxylate?
The canonical SMILES for methyl 3-methyl-5-[(phenylhydrazinylidene)methyl]thiadiazol-3-ium-4-carboxylate is COC(=O)c1c(C=NNc2ccccc2)sn[n+]1C.
What is the InChIKey of methyl 3-methyl-5-[(phenylhydrazinylidene)methyl]thiadiazol-3-ium-4-carboxylate?
The InChIKey is RZZNRBXYZQSNSO-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12N4O2S/c1-16-11(12(17)18-2)10(19-15-16)8-13-14-9-6-4-3-5-7-9/h3-8H,1-2H3/p+1.
What are the key properties of methyl 3-methyl-5-[(phenylhydrazinylidene)methyl]thiadiazol-3-ium-4-carboxylate?
methyl 3-methyl-5-[(phenylhydrazinylidene)methyl]thiadiazol-3-ium-4-carboxylate has a molecular weight of 277.33 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-[(phenylhydrazinylidene)methyl]thiadiazol-3-ium-4-carboxylate is sourced from PubChem (CID 14913992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).