N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide

C20H25BrN2O2S — CID 4177220

IUPACN-[1-(5-bromothiophen-2-yl)propylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide
SMILESCCC(=NNC(=O)c1cc(C(C)C)cc(C(C)C)c1O)c1ccc(Br)s1
InChIInChI=1S/C20H25BrN2O2S/c1-6-16(17-7-8-18(21)26-17)22-23-20(25)15-10-13(11(2)3)9-14(12(4)5)19(15)24/h7-12,24H,6H2,1-5H3,(H,23,25)
InChIKeyMBUJHVGMWPVWBW-UHFFFAOYSA-N
MW437.40 g/mol
LogP6.01
Rot. Bonds6

About N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide

N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide (PubChem CID 4177220) has the molecular formula C20H25BrN2O2S and a molecular weight of 437.40 g/mol. Its IUPAC name is N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide.

Molecular Properties

Compound NameN-[1-(5-bromothiophen-2-yl)propylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide
PubChem CID4177220
Molecular FormulaC20H25BrN2O2S
Molecular Weight437.40 g/mol
Exact Mass436.08
IUPAC NameN-[1-(5-bromothiophen-2-yl)propylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide
SMILESCCC(=NNC(=O)c1cc(C(C)C)cc(C(C)C)c1O)c1ccc(Br)s1
InChIInChI=1S/C20H25BrN2O2S/c1-6-16(17-7-8-18(21)26-17)22-23-20(25)15-10-13(11(2)3)9-14(12(4)5)19(15)24/h7-12,24H,6H2,1-5H3,(H,23,25)
InChIKeyMBUJHVGMWPVWBW-UHFFFAOYSA-N
XLogP6.01
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.40
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-(5-bromothiophen-2-yl)propylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide?
The IUPAC name of N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide (CID 4177220) is N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide.
What is the SMILES notation for N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide?
The canonical SMILES for N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide is CCC(=NNC(=O)c1cc(C(C)C)cc(C(C)C)c1O)c1ccc(Br)s1.
What is the InChIKey of N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide?
The InChIKey is MBUJHVGMWPVWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O2S/c1-6-16(17-7-8-18(21)26-17)22-23-20(25)15-10-13(11(2)3)9-14(12(4)5)19(15)24/h7-12,24H,6H2,1-5H3,(H,23,25).
What are the key properties of N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide?
N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide has a molecular weight of 437.40 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide is sourced from PubChem (CID 4177220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).