methyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate

C17H15N3O4S — CID 155545558

IUPACmethyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N/N=C(\C)c2cc3ccccc3oc2=O)nc1C
InChIInChI=1S/C17H15N3O4S/c1-9(12-8-11-6-4-5-7-13(11)24-15(12)21)19-20-17-18-10(2)14(25-17)16(22)23-3/h4-8H,1-3H3,(H,18,20)/b19-9+
InChIKeyTUEYZNLMBKQJTO-DJKKODMXSA-N
MW357.39 g/mol
LogP3.18
Rot. Bonds4

About methyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate

methyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate (PubChem CID 155545558) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is methyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
PubChem CID155545558
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Namemethyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N/N=C(\C)c2cc3ccccc3oc2=O)nc1C
InChIInChI=1S/C17H15N3O4S/c1-9(12-8-11-6-4-5-7-13(11)24-15(12)21)19-20-17-18-10(2)14(25-17)16(22)23-3/h4-8H,1-3H3,(H,18,20)/b19-9+
InChIKeyTUEYZNLMBKQJTO-DJKKODMXSA-N
XLogP3.18
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate (CID 155545558) is methyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N/N=C(\C)c2cc3ccccc3oc2=O)nc1C.
What is the InChIKey of methyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate?
The InChIKey is TUEYZNLMBKQJTO-DJKKODMXSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-9(12-8-11-6-4-5-7-13(11)24-15(12)21)19-20-17-18-10(2)14(25-17)16(22)23-3/h4-8H,1-3H3,(H,18,20)/b19-9+.
What are the key properties of methyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate?
methyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate has a molecular weight of 357.39 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 155545558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).