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

C18H19N3O4S — CID 171346108

IUPACethyl 4-methyl-2-[(2E)-2-[1-(2-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N/N=C(\C)C2Cc3ccccc3OC2=O)nc1C
InChIInChI=1S/C18H19N3O4S/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/h5-8,13H,4,9H2,1-3H3,(H,19,21)/b20-10+
InChIKeyMVOMBBZOFAYXDV-KEBDBYFISA-N
MW373.43 g/mol
LogP3.19
Rot. Bonds5

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

ethyl 4-methyl-2-[(2E)-2-[1-(2-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate (PubChem CID 171346108) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is ethyl 4-methyl-2-[(2E)-2-[1-(2-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[(2E)-2-[1-(2-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
PubChem CID171346108
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Nameethyl 4-methyl-2-[(2E)-2-[1-(2-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N/N=C(\C)C2Cc3ccccc3OC2=O)nc1C
InChIInChI=1S/C18H19N3O4S/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/h5-8,13H,4,9H2,1-3H3,(H,19,21)/b20-10+
InChIKeyMVOMBBZOFAYXDV-KEBDBYFISA-N
XLogP3.19
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[(2E)-2-[1-(2-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[(2E)-2-[1-(2-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate (CID 171346108) is ethyl 4-methyl-2-[(2E)-2-[1-(2-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[(2E)-2-[1-(2-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[(2E)-2-[1-(2-oxo-3,4-dihydrochromen-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-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate?
The InChIKey is MVOMBBZOFAYXDV-KEBDBYFISA-N. The full InChI is InChI=1S/C18H19N3O4S/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/h5-8,13H,4,9H2,1-3H3,(H,19,21)/b20-10+.
What are the key properties of ethyl 4-methyl-2-[(2E)-2-[1-(2-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[(2E)-2-[1-(2-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 3.19, 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-oxo-3,4-dihydrochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 171346108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).