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

C17H14BrN3O4S — CID 155547312

IUPACmethyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N/N=C(\C)c2cc3cc(Br)ccc3oc2=O)nc1C
InChIInChI=1S/C17H14BrN3O4S/c1-8(20-21-17-19-9(2)14(26-17)16(23)24-3)12-7-10-6-11(18)4-5-13(10)25-15(12)22/h4-7H,1-3H3,(H,19,21)/b20-8+
InChIKeyVQPQLVUTGFLKEW-DNTJNYDQSA-N
MW436.29 g/mol
LogP3.94
Rot. Bonds4

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

methyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 155547312) has the molecular formula C17H14BrN3O4S and a molecular weight of 436.29 g/mol. Its IUPAC name is methyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID155547312
Molecular FormulaC17H14BrN3O4S
Molecular Weight436.29 g/mol
Exact Mass434.99
IUPAC Namemethyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N/N=C(\C)c2cc3cc(Br)ccc3oc2=O)nc1C
InChIInChI=1S/C17H14BrN3O4S/c1-8(20-21-17-19-9(2)14(26-17)16(23)24-3)12-7-10-6-11(18)4-5-13(10)25-15(12)22/h4-7H,1-3H3,(H,19,21)/b20-8+
InChIKeyVQPQLVUTGFLKEW-DNTJNYDQSA-N
XLogP3.94
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.29
LogP ≤ 53.94
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 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 155547312) is methyl 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 methyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N/N=C(\C)c2cc3cc(Br)ccc3oc2=O)nc1C.
What is the InChIKey of methyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is VQPQLVUTGFLKEW-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H14BrN3O4S/c1-8(20-21-17-19-9(2)14(26-17)16(23)24-3)12-7-10-6-11(18)4-5-13(10)25-15(12)22/h4-7H,1-3H3,(H,19,21)/b20-8+.
What are the key properties of methyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 436.29 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2E)-2-[1-(6-bromo-2-oxochromen-3-yl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 155547312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).