methyl 1,3-thiazole-2-carboxylate;1,3-thiazole-2-carbohydrazide;1,3-thiazole-2-carboxylic acid;5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-amine

C18H18N10O5S4 — CID 162009151

IUPACmethyl 1,3-thiazole-2-carboxylate;1,3-thiazole-2-carbohydrazide;1,3-thiazole-2-carboxylic acid;5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-amine
SMILESCOC(=O)c1nccs1.NNC(=O)c1nccs1.Nc1n[nH]c(-c2nccs2)n1.O=C(O)c1nccs1
InChIInChI=1S/C5H5N5S.C5H5NO2S.C4H5N3OS.C4H3NO2S/c6-5-8-3(9-10-5)4-7-1-2-11-4;1-8-5(7)4-6-2-3-9-4;5-7-3(8)4-6-1-2-9-4;6-4(7)3-5-1-2-8-3/h1-2H,(H3,6,8,9,10);2-3H,1H3;1-2H,5H2,(H,7,8);1-2H,(H,6,7)
InChIKeyYTFVUWXEKCNLMN-UHFFFAOYSA-N
MW582.68 g/mol
LogP2.03
Rot. Bonds4

About methyl 1,3-thiazole-2-carboxylate;1,3-thiazole-2-carbohydrazide;1,3-thiazole-2-carboxylic acid;5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-amine

methyl 1,3-thiazole-2-carboxylate;1,3-thiazole-2-carbohydrazide;1,3-thiazole-2-carboxylic acid;5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-amine (PubChem CID 162009151) has the molecular formula C18H18N10O5S4 and a molecular weight of 582.68 g/mol. Its IUPAC name is methyl 1,3-thiazole-2-carboxylate;1,3-thiazole-2-carbohydrazide;1,3-thiazole-2-carboxylic acid;5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Namemethyl 1,3-thiazole-2-carboxylate;1,3-thiazole-2-carbohydrazide;1,3-thiazole-2-carboxylic acid;5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-amine
PubChem CID162009151
Molecular FormulaC18H18N10O5S4
Molecular Weight582.68 g/mol
Exact Mass582.03
IUPAC Namemethyl 1,3-thiazole-2-carboxylate;1,3-thiazole-2-carbohydrazide;1,3-thiazole-2-carboxylic acid;5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-amine
SMILESCOC(=O)c1nccs1.NNC(=O)c1nccs1.Nc1n[nH]c(-c2nccs2)n1.O=C(O)c1nccs1
InChIInChI=1S/C5H5N5S.C5H5NO2S.C4H5N3OS.C4H3NO2S/c6-5-8-3(9-10-5)4-7-1-2-11-4;1-8-5(7)4-6-2-3-9-4;5-7-3(8)4-6-1-2-9-4;6-4(7)3-5-1-2-8-3/h1-2H,(H3,6,8,9,10);2-3H,1H3;1-2H,5H2,(H,7,8);1-2H,(H,6,7)
InChIKeyYTFVUWXEKCNLMN-UHFFFAOYSA-N
XLogP2.03
TPSA237.87 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.68
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 1,3-thiazole-2-carboxylate;1,3-thiazole-2-carbohydrazide;1,3-thiazole-2-carboxylic acid;5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-amine with MolForge

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Related Compounds

CID 69459233
CID 69459233
potassium;hydride;1,3-thiazole-2-carboxylic acid
CID 174946287
3-methoxycarbonyl-2-(1,3-thiazol-2-yl)benzoic acid
CID 174307635
hydroxymethyl 1,3-thiazole-2-carboxylate
CID 145074713
N-(aminomethyl)-1,3-thiazole-2-carboxamide
CID 123824838
ethyl 1,3-thiazole-2-carboxylate;1,3-thiazole-2-carboxamide
CID 159602190
methyl 4-methyl-2-(1,3-thiazole-2-carbonylamino)pentanoate
CID 110486192
methyl 1-methyl-4-(1,3-thiazol-2-yl)pyrazole-5-carboxylate
CID 90383280
2-amino-4-(1,3-thiazole-2-carbonylamino)butanoic acid
CID 67154487
3-amino-N-methoxy-1H-1,2,4-triazole-5-carboxamide
CID 64974852
2-ethyl-6-(1,3-thiazol-2-yl)pyridine-3-carboxylic acid
CID 116533031
methyl 6-methyl-3-(1,3-thiazol-2-yl)pyridine-2-carboxylate
CID 59363657

Frequently Asked Questions

What is the IUPAC name of methyl 1,3-thiazole-2-carboxylate;1,3-thiazole-2-carbohydrazide;1,3-thiazole-2-carboxylic acid;5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of methyl 1,3-thiazole-2-carboxylate;1,3-thiazole-2-carbohydrazide;1,3-thiazole-2-carboxylic acid;5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-amine (CID 162009151) is methyl 1,3-thiazole-2-carboxylate;1,3-thiazole-2-carbohydrazide;1,3-thiazole-2-carboxylic acid;5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for methyl 1,3-thiazole-2-carboxylate;1,3-thiazole-2-carbohydrazide;1,3-thiazole-2-carboxylic acid;5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for methyl 1,3-thiazole-2-carboxylate;1,3-thiazole-2-carbohydrazide;1,3-thiazole-2-carboxylic acid;5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-amine is COC(=O)c1nccs1.NNC(=O)c1nccs1.Nc1n[nH]c(-c2nccs2)n1.O=C(O)c1nccs1.
What is the InChIKey of methyl 1,3-thiazole-2-carboxylate;1,3-thiazole-2-carbohydrazide;1,3-thiazole-2-carboxylic acid;5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-amine?
The InChIKey is YTFVUWXEKCNLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5S.C5H5NO2S.C4H5N3OS.C4H3NO2S/c6-5-8-3(9-10-5)4-7-1-2-11-4;1-8-5(7)4-6-2-3-9-4;5-7-3(8)4-6-1-2-9-4;6-4(7)3-5-1-2-8-3/h1-2H,(H3,6,8,9,10);2-3H,1H3;1-2H,5H2,(H,7,8);1-2H,(H,6,7).
What are the key properties of methyl 1,3-thiazole-2-carboxylate;1,3-thiazole-2-carbohydrazide;1,3-thiazole-2-carboxylic acid;5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-amine?
methyl 1,3-thiazole-2-carboxylate;1,3-thiazole-2-carbohydrazide;1,3-thiazole-2-carboxylic acid;5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-amine has a molecular weight of 582.68 g/mol, XLogP of 2.03, 4 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-thiazole-2-carboxylate;1,3-thiazole-2-carbohydrazide;1,3-thiazole-2-carboxylic acid;5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 162009151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).