3-[2-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one

C21H17N3O4S — CID 137167573

IUPAC3-[2-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESCOc1ccc(/C(C)=N/Nc2nc(-c3cc4ccccc4oc3=O)cs2)c(O)c1
InChIInChI=1S/C21H17N3O4S/c1-12(15-8-7-14(27-2)10-18(15)25)23-24-21-22-17(11-29-21)16-9-13-5-3-4-6-19(13)28-20(16)26/h3-11,25H,1-2H3,(H,22,24)/b23-12+
InChIKeyMCYINYQZODXEKC-FSJBWODESA-N
MW407.45 g/mol
LogP4.47
Rot. Bonds5

About 3-[2-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one

3-[2-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 137167573) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is 3-[2-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID137167573
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name3-[2-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESCOc1ccc(/C(C)=N/Nc2nc(-c3cc4ccccc4oc3=O)cs2)c(O)c1
InChIInChI=1S/C21H17N3O4S/c1-12(15-8-7-14(27-2)10-18(15)25)23-24-21-22-17(11-29-21)16-9-13-5-3-4-6-19(13)28-20(16)26/h3-11,25H,1-2H3,(H,22,24)/b23-12+
InChIKeyMCYINYQZODXEKC-FSJBWODESA-N
XLogP4.47
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 3-[2-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 3-[2-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one (CID 137167573) is 3-[2-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is COc1ccc(/C(C)=N/Nc2nc(-c3cc4ccccc4oc3=O)cs2)c(O)c1.
What is the InChIKey of 3-[2-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is MCYINYQZODXEKC-FSJBWODESA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-12(15-8-7-14(27-2)10-18(15)25)23-24-21-22-17(11-29-21)16-9-13-5-3-4-6-19(13)28-20(16)26/h3-11,25H,1-2H3,(H,22,24)/b23-12+.
What are the key properties of 3-[2-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
3-[2-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 407.45 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 137167573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).