[(Z)-1-thiophen-2-ylethylideneamino] 3-bromo-4-methylbenzoate

C14H12BrNO2S — CID 6233145

IUPAC[(Z)-1-thiophen-2-ylethylideneamino] 3-bromo-4-methylbenzoate
SMILESC/C(=N/OC(=O)c1ccc(C)c(Br)c1)c1cccs1
InChIInChI=1S/C14H12BrNO2S/c1-9-5-6-11(8-12(9)15)14(17)18-16-10(2)13-4-3-7-19-13/h3-8H,1-2H3/b16-10-
InChIKeyQZZPDXPKQHGRDR-YBEGLDIGSA-N
MW338.23 g/mol
LogP4.40
Rot. Bonds3

About [(Z)-1-thiophen-2-ylethylideneamino] 3-bromo-4-methylbenzoate

[(Z)-1-thiophen-2-ylethylideneamino] 3-bromo-4-methylbenzoate (PubChem CID 6233145) has the molecular formula C14H12BrNO2S and a molecular weight of 338.23 g/mol. Its IUPAC name is [(Z)-1-thiophen-2-ylethylideneamino] 3-bromo-4-methylbenzoate.

Molecular Properties

Compound Name[(Z)-1-thiophen-2-ylethylideneamino] 3-bromo-4-methylbenzoate
PubChem CID6233145
Molecular FormulaC14H12BrNO2S
Molecular Weight338.23 g/mol
Exact Mass336.98
IUPAC Name[(Z)-1-thiophen-2-ylethylideneamino] 3-bromo-4-methylbenzoate
SMILESC/C(=N/OC(=O)c1ccc(C)c(Br)c1)c1cccs1
InChIInChI=1S/C14H12BrNO2S/c1-9-5-6-11(8-12(9)15)14(17)18-16-10(2)13-4-3-7-19-13/h3-8H,1-2H3/b16-10-
InChIKeyQZZPDXPKQHGRDR-YBEGLDIGSA-N
XLogP4.40
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-thiophen-2-ylethylideneamino] 3-iodo-4-methoxybenzoate
CID 6233139
N'-(3-bromo-4-methylbenzoyl)thiophene-2-carbohydrazide
CID 920970
[(Z)-1-thiophen-2-ylethylideneamino] 3,4,5-triethoxybenzoate
CID 6160907
[(Z)-1-thiophen-2-ylethylideneamino] N-(2-bromophenyl)carbamate
CID 6309724
3-bromo-4-methoxy-N-(1-thiophen-2-ylethylideneamino)benzamide
CID 5259004
(1-thiophen-2-ylethylideneamino) 2-(4-chloro-2-methylphenoxy)acetate
CID 4928280
[(Z)-1-thiophen-2-ylethylideneamino] 3-chloro-1-benzothiophene-2-carboxylate
CID 6233138
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate
CID 19296282
[(Z)-1-thiophen-2-ylethylideneamino] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6390063
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 4,5-dibromothiophene-2-carboxylate
CID 19296359
3-bromo-4-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 79460548
3-bromo-4-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 79467456

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-thiophen-2-ylethylideneamino] 3-bromo-4-methylbenzoate?
The IUPAC name of [(Z)-1-thiophen-2-ylethylideneamino] 3-bromo-4-methylbenzoate (CID 6233145) is [(Z)-1-thiophen-2-ylethylideneamino] 3-bromo-4-methylbenzoate.
What is the SMILES notation for [(Z)-1-thiophen-2-ylethylideneamino] 3-bromo-4-methylbenzoate?
The canonical SMILES for [(Z)-1-thiophen-2-ylethylideneamino] 3-bromo-4-methylbenzoate is C/C(=N/OC(=O)c1ccc(C)c(Br)c1)c1cccs1.
What is the InChIKey of [(Z)-1-thiophen-2-ylethylideneamino] 3-bromo-4-methylbenzoate?
The InChIKey is QZZPDXPKQHGRDR-YBEGLDIGSA-N. The full InChI is InChI=1S/C14H12BrNO2S/c1-9-5-6-11(8-12(9)15)14(17)18-16-10(2)13-4-3-7-19-13/h3-8H,1-2H3/b16-10-.
What are the key properties of [(Z)-1-thiophen-2-ylethylideneamino] 3-bromo-4-methylbenzoate?
[(Z)-1-thiophen-2-ylethylideneamino] 3-bromo-4-methylbenzoate has a molecular weight of 338.23 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-thiophen-2-ylethylideneamino] 3-bromo-4-methylbenzoate is sourced from PubChem (CID 6233145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).