7-bromo-N-(5-ethyl-2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine

C16H15BrN2O2S — CID 153376407

IUPAC7-bromo-N-(5-ethyl-2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine
SMILESCCc1ccc(OC)c(SNc2noc3c(Br)cccc23)c1
InChIInChI=1S/C16H15BrN2O2S/c1-3-10-7-8-13(20-2)14(9-10)22-19-16-11-5-4-6-12(17)15(11)21-18-16/h4-9H,3H2,1-2H3,(H,18,19)
InChIKeyDMICYXZDFHRNLE-UHFFFAOYSA-N
MW379.28 g/mol
LogP5.28
Rot. Bonds5

About 7-bromo-N-(5-ethyl-2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine

7-bromo-N-(5-ethyl-2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine (PubChem CID 153376407) has the molecular formula C16H15BrN2O2S and a molecular weight of 379.28 g/mol. Its IUPAC name is 7-bromo-N-(5-ethyl-2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name7-bromo-N-(5-ethyl-2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine
PubChem CID153376407
Molecular FormulaC16H15BrN2O2S
Molecular Weight379.28 g/mol
Exact Mass378.00
IUPAC Name7-bromo-N-(5-ethyl-2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine
SMILESCCc1ccc(OC)c(SNc2noc3c(Br)cccc23)c1
InChIInChI=1S/C16H15BrN2O2S/c1-3-10-7-8-13(20-2)14(9-10)22-19-16-11-5-4-6-12(17)15(11)21-18-16/h4-9H,3H2,1-2H3,(H,18,19)
InChIKeyDMICYXZDFHRNLE-UHFFFAOYSA-N
XLogP5.28
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.28
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(7-bromo-1,2-benzoxazol-3-yl)-5-ethyl-2-methoxybenzenesulfonamide;5-ethyl-2-methoxy-N-(7-pyrimidin-5-yl-1,2-benzoxazol-3-yl)benzenesulfonamide;methane;pyrimidin-5-ylboronic acid
CID 160794421
7-bromo-N-propan-2-yl-1,2-benzoxazol-3-amine
CID 84708451
N-(5-ethyl-2-methoxyphenyl)sulfanyl-5-phenyl-1,3,4-oxadiazol-2-amine
CID 153381122
6-[[5-(aminomethyl)-1,3-thiazol-2-yl]oxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;ethane
CID 176960277
6-ethyl-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;methanol;1-methylpiperidine;prop-2-ynal
CID 169217407
N-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 143542444
6-[[(Z)-3-(tert-butylsulfanylamino)-2-(methylideneamino)prop-1-enyl]sulfanylmethoxy]-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine
CID 176960062
N-[[6-[[9-[(5-ethyl-2-methoxyphenyl)sulfanylamino]-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-5-yl]oxy]-3-pyridinyl]methyl]but-2-ynamide
CID 176960019
N-[[2-[[3-[(5-ethyl-2-methoxyphenyl)sulfanylamino]-4-methoxy-1,2-benzoxazol-6-yl]oxy]-1,3-thiazol-5-yl]methyl]but-2-ynamide
CID 176960100
N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-6-[(5-pent-1-en-3-yn-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-amine
CID 176960266
N-(bromomethyl)-5-ethyl-2-methoxyaniline
CID 115261556
methyl N-[[1-[[5-methoxy-3-[(2-methoxy-5-methylphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate
CID 176960076

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-(5-ethyl-2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine?
The IUPAC name of 7-bromo-N-(5-ethyl-2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine (CID 153376407) is 7-bromo-N-(5-ethyl-2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine.
What is the SMILES notation for 7-bromo-N-(5-ethyl-2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine?
The canonical SMILES for 7-bromo-N-(5-ethyl-2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine is CCc1ccc(OC)c(SNc2noc3c(Br)cccc23)c1.
What is the InChIKey of 7-bromo-N-(5-ethyl-2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine?
The InChIKey is DMICYXZDFHRNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2S/c1-3-10-7-8-13(20-2)14(9-10)22-19-16-11-5-4-6-12(17)15(11)21-18-16/h4-9H,3H2,1-2H3,(H,18,19).
What are the key properties of 7-bromo-N-(5-ethyl-2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine?
7-bromo-N-(5-ethyl-2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine has a molecular weight of 379.28 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-(5-ethyl-2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine is sourced from PubChem (CID 153376407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).