methyl 2-[(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-ethyl-1,3-thiazole-5-carboxylate

C17H20BrN3O3S — CID 110530981

IUPACmethyl 2-[(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-ethyl-1,3-thiazole-5-carboxylate
SMILESCCc1nc(N/N=C\c2ccc(OC(C)C)c(Br)c2)sc1C(=O)OC
InChIInChI=1S/C17H20BrN3O3S/c1-5-13-15(16(22)23-4)25-17(20-13)21-19-9-11-6-7-14(12(18)8-11)24-10(2)3/h6-10H,5H2,1-4H3,(H,20,21)/b19-9-
InChIKeySSLTUYQWUOQDQB-OCKHKDLRSA-N
MW426.34 g/mol
LogP4.49
Rot. Bonds7

About methyl 2-[(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-ethyl-1,3-thiazole-5-carboxylate

methyl 2-[(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-ethyl-1,3-thiazole-5-carboxylate (PubChem CID 110530981) has the molecular formula C17H20BrN3O3S and a molecular weight of 426.34 g/mol. Its IUPAC name is methyl 2-[(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-ethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-ethyl-1,3-thiazole-5-carboxylate
PubChem CID110530981
Molecular FormulaC17H20BrN3O3S
Molecular Weight426.34 g/mol
Exact Mass425.04
IUPAC Namemethyl 2-[(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-ethyl-1,3-thiazole-5-carboxylate
SMILESCCc1nc(N/N=C\c2ccc(OC(C)C)c(Br)c2)sc1C(=O)OC
InChIInChI=1S/C17H20BrN3O3S/c1-5-13-15(16(22)23-4)25-17(20-13)21-19-9-11-6-7-14(12(18)8-11)24-10(2)3/h6-10H,5H2,1-4H3,(H,20,21)/b19-9-
InChIKeySSLTUYQWUOQDQB-OCKHKDLRSA-N
XLogP4.49
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-ethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-ethyl-1,3-thiazole-5-carboxylate (CID 110530981) is methyl 2-[(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-ethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-ethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-ethyl-1,3-thiazole-5-carboxylate is CCc1nc(N/N=C\c2ccc(OC(C)C)c(Br)c2)sc1C(=O)OC.
What is the InChIKey of methyl 2-[(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-ethyl-1,3-thiazole-5-carboxylate?
The InChIKey is SSLTUYQWUOQDQB-OCKHKDLRSA-N. The full InChI is InChI=1S/C17H20BrN3O3S/c1-5-13-15(16(22)23-4)25-17(20-13)21-19-9-11-6-7-14(12(18)8-11)24-10(2)3/h6-10H,5H2,1-4H3,(H,20,21)/b19-9-.
What are the key properties of methyl 2-[(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-ethyl-1,3-thiazole-5-carboxylate?
methyl 2-[(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-ethyl-1,3-thiazole-5-carboxylate has a molecular weight of 426.34 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-ethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 110530981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).