ethyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate

C18H16BrN3O4S — CID 155534249

IUPACethyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N/N=C(\C)c2cc3cc(Br)ccc3oc2=O)nc1C
InChIInChI=1S/C18H16BrN3O4S/c1-4-25-17(24)15-10(3)20-18(27-15)22-21-9(2)13-8-11-7-12(19)5-6-14(11)26-16(13)23/h5-8H,4H2,1-3H3,(H,20,22)/b21-9+
InChIKeyRYWHKVLWJBABDN-ZVBGSRNCSA-N
MW450.31 g/mol
LogP4.33
Rot. Bonds5

About ethyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 155534249) has the molecular formula C18H16BrN3O4S and a molecular weight of 450.31 g/mol. Its IUPAC name is ethyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID155534249
Molecular FormulaC18H16BrN3O4S
Molecular Weight450.31 g/mol
Exact Mass449.00
IUPAC Nameethyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N/N=C(\C)c2cc3cc(Br)ccc3oc2=O)nc1C
InChIInChI=1S/C18H16BrN3O4S/c1-4-25-17(24)15-10(3)20-18(27-15)22-21-9(2)13-8-11-7-12(19)5-6-14(11)26-16(13)23/h5-8H,4H2,1-3H3,(H,20,22)/b21-9+
InChIKeyRYWHKVLWJBABDN-ZVBGSRNCSA-N
XLogP4.33
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.31
LogP ≤ 54.33
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 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 155534249) is ethyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N/N=C(\C)c2cc3cc(Br)ccc3oc2=O)nc1C.
What is the InChIKey of ethyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is RYWHKVLWJBABDN-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H16BrN3O4S/c1-4-25-17(24)15-10(3)20-18(27-15)22-21-9(2)13-8-11-7-12(19)5-6-14(11)26-16(13)23/h5-8H,4H2,1-3H3,(H,20,22)/b21-9+.
What are the key properties of ethyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 450.31 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 155534249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).