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

C18H17N3O4S — CID 155540353

IUPACethyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N/N=C(\C)c2cc3ccccc3oc2=O)nc1C
InChIInChI=1S/C18H17N3O4S/c1-4-24-17(23)15-11(3)19-18(26-15)21-20-10(2)13-9-12-7-5-6-8-14(12)25-16(13)22/h5-9H,4H2,1-3H3,(H,19,21)/b20-10+
InChIKeyJSHDYEXNDADUEW-KEBDBYFISA-N
MW371.42 g/mol
LogP3.57
Rot. Bonds5

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

ethyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate (PubChem CID 155540353) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is ethyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
PubChem CID155540353
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Nameethyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N/N=C(\C)c2cc3ccccc3oc2=O)nc1C
InChIInChI=1S/C18H17N3O4S/c1-4-24-17(23)15-11(3)19-18(26-15)21-20-10(2)13-9-12-7-5-6-8-14(12)25-16(13)22/h5-9H,4H2,1-3H3,(H,19,21)/b20-10+
InChIKeyJSHDYEXNDADUEW-KEBDBYFISA-N
XLogP3.57
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.57
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 ethyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate (CID 155540353) is ethyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N/N=C(\C)c2cc3ccccc3oc2=O)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate?
The InChIKey is JSHDYEXNDADUEW-KEBDBYFISA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-4-24-17(23)15-11(3)19-18(26-15)21-20-10(2)13-9-12-7-5-6-8-14(12)25-16(13)22/h5-9H,4H2,1-3H3,(H,19,21)/b20-10+.
What are the key properties of ethyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate has a molecular weight of 371.42 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 155540353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).