N-(2-methoxy-5-nitrophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide

C17H15N3O5S — CID 4286051

IUPACN-(2-methoxy-5-nitrophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CCn1c(=S)oc2ccccc21
InChIInChI=1S/C17H15N3O5S/c1-24-14-7-6-11(20(22)23)10-12(14)18-16(21)8-9-19-13-4-2-3-5-15(13)25-17(19)26/h2-7,10H,8-9H2,1H3,(H,18,21)
InChIKeyUFHLEAAORSDIHP-UHFFFAOYSA-N
MW373.39 g/mol
LogP3.91
Rot. Bonds6

About N-(2-methoxy-5-nitrophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide

N-(2-methoxy-5-nitrophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide (PubChem CID 4286051) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
PubChem CID4286051
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC NameN-(2-methoxy-5-nitrophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CCn1c(=S)oc2ccccc21
InChIInChI=1S/C17H15N3O5S/c1-24-14-7-6-11(20(22)23)10-12(14)18-16(21)8-9-19-13-4-2-3-5-15(13)25-17(19)26/h2-7,10H,8-9H2,1H3,(H,18,21)
InChIKeyUFHLEAAORSDIHP-UHFFFAOYSA-N
XLogP3.91
TPSA99.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 55379956
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CID 46809343
N-(2-methoxy-5-nitrophenyl)-4-(2-methoxyphenoxy)butanamide
CID 19181026
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 8816121
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
3-[benzyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 4285905
7-amino-N-(2-methoxy-5-nitrophenyl)heptanamide
CID 43426912
N-(2-methoxy-5-nitrophenyl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 51314321
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 3913150
3-(4-ethylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 5159522
4-(5-chloro-2-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)-4-oxobutanamide
CID 108797085
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate
CID 2087469

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide (CID 4286051) is N-(2-methoxy-5-nitrophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CCn1c(=S)oc2ccccc21.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is UFHLEAAORSDIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-24-14-7-6-11(20(22)23)10-12(14)18-16(21)8-9-19-13-4-2-3-5-15(13)25-17(19)26/h2-7,10H,8-9H2,1H3,(H,18,21).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
N-(2-methoxy-5-nitrophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 373.39 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 4286051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).