N-(4-ethoxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide

C18H18N2O3S — CID 5122558

IUPACN-(4-ethoxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
SMILESCCOc1ccc(NC(=O)CCn2c(=S)oc3ccccc32)cc1
InChIInChI=1S/C18H18N2O3S/c1-2-22-14-9-7-13(8-10-14)19-17(21)11-12-20-15-5-3-4-6-16(15)23-18(20)24/h3-10H,2,11-12H2,1H3,(H,19,21)
InChIKeyBYEJJNMBWNXBPY-UHFFFAOYSA-N
MW342.42 g/mol
LogP4.39
Rot. Bonds6

About N-(4-ethoxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide

N-(4-ethoxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide (PubChem CID 5122558) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
PubChem CID5122558
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC NameN-(4-ethoxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
SMILESCCOc1ccc(NC(=O)CCn2c(=S)oc3ccccc32)cc1
InChIInChI=1S/C18H18N2O3S/c1-2-22-14-9-7-13(8-10-14)19-17(21)11-12-20-15-5-3-4-6-16(15)23-18(20)24/h3-10H,2,11-12H2,1H3,(H,19,21)
InChIKeyBYEJJNMBWNXBPY-UHFFFAOYSA-N
XLogP4.39
TPSA56.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-(4-ethoxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide (CID 5122558) is N-(4-ethoxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-(4-ethoxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide is CCOc1ccc(NC(=O)CCn2c(=S)oc3ccccc32)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is BYEJJNMBWNXBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-2-22-14-9-7-13(8-10-14)19-17(21)11-12-20-15-5-3-4-6-16(15)23-18(20)24/h3-10H,2,11-12H2,1H3,(H,19,21).
What are the key properties of N-(4-ethoxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
N-(4-ethoxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 342.42 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 5122558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).