N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide

C14H11BrN2O3S — CID 5348234

IUPACN-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESC/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccc(Br)s1
InChIInChI=1S/C14H11BrN2O3S/c1-8(12-4-5-13(15)21-12)16-17-14(18)9-2-3-10-11(6-9)20-7-19-10/h2-6H,7H2,1H3,(H,17,18)/b16-8-
InChIKeySDOAIZHQPATQLO-PXNMLYILSA-N
MW367.22 g/mol
LogP3.39
Rot. Bonds3

About N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 5348234) has the molecular formula C14H11BrN2O3S and a molecular weight of 367.22 g/mol. Its IUPAC name is N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID5348234
Molecular FormulaC14H11BrN2O3S
Molecular Weight367.22 g/mol
Exact Mass365.97
IUPAC NameN-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESC/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccc(Br)s1
InChIInChI=1S/C14H11BrN2O3S/c1-8(12-4-5-13(15)21-12)16-17-14(18)9-2-3-10-11(6-9)20-7-19-10/h2-6H,7H2,1H3,(H,17,18)/b16-8-
InChIKeySDOAIZHQPATQLO-PXNMLYILSA-N
XLogP3.39
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide (CID 5348234) is N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide is C/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccc(Br)s1.
What is the InChIKey of N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is SDOAIZHQPATQLO-PXNMLYILSA-N. The full InChI is InChI=1S/C14H11BrN2O3S/c1-8(12-4-5-13(15)21-12)16-17-14(18)9-2-3-10-11(6-9)20-7-19-10/h2-6H,7H2,1H3,(H,17,18)/b16-8-.
What are the key properties of N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 367.22 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 5348234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).