2-oxo-N-[(E)-(2-propoxyphenyl)methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide

C17H17N3O5S — CID 110518431

IUPAC2-oxo-N-[(E)-(2-propoxyphenyl)methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide
SMILESCCCOc1ccccc1/C=N/NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C17H17N3O5S/c1-2-9-24-15-6-4-3-5-12(15)11-18-20-26(22,23)13-7-8-14-16(10-13)25-17(21)19-14/h3-8,10-11,20H,2,9H2,1H3,(H,19,21)/b18-11+
InChIKeyAEFGWFDJQSGFGH-WOJGMQOQSA-N
MW375.41 g/mol
LogP2.22
Rot. Bonds7

About 2-oxo-N-[(E)-(2-propoxyphenyl)methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide

2-oxo-N-[(E)-(2-propoxyphenyl)methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide (PubChem CID 110518431) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is 2-oxo-N-[(E)-(2-propoxyphenyl)methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name2-oxo-N-[(E)-(2-propoxyphenyl)methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide
PubChem CID110518431
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name2-oxo-N-[(E)-(2-propoxyphenyl)methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide
SMILESCCCOc1ccccc1/C=N/NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C17H17N3O5S/c1-2-9-24-15-6-4-3-5-12(15)11-18-20-26(22,23)13-7-8-14-16(10-13)25-17(21)19-14/h3-8,10-11,20H,2,9H2,1H3,(H,19,21)/b18-11+
InChIKeyAEFGWFDJQSGFGH-WOJGMQOQSA-N
XLogP2.22
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110518416
2-oxo-N-[(E)-(3-propoxyphenyl)methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide
CID 110518329
N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110518341
N-[(Z)-(2-propoxyphenyl)methylideneamino]benzenesulfonamide
CID 6116874
N-[(E)-(4-ethylphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110518390
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110518452
N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110518371
N-[(2-ethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2643075
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 136873675
2-oxo-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide
CID 110518298
4-ethoxy-N-[(2-ethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2643189
N-[(E)-(2-propoxyphenyl)methylideneamino]thiophene-2-sulfonamide
CID 110518275

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[(E)-(2-propoxyphenyl)methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 2-oxo-N-[(E)-(2-propoxyphenyl)methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide (CID 110518431) is 2-oxo-N-[(E)-(2-propoxyphenyl)methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 2-oxo-N-[(E)-(2-propoxyphenyl)methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 2-oxo-N-[(E)-(2-propoxyphenyl)methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide is CCCOc1ccccc1/C=N/NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 2-oxo-N-[(E)-(2-propoxyphenyl)methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide?
The InChIKey is AEFGWFDJQSGFGH-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-2-9-24-15-6-4-3-5-12(15)11-18-20-26(22,23)13-7-8-14-16(10-13)25-17(21)19-14/h3-8,10-11,20H,2,9H2,1H3,(H,19,21)/b18-11+.
What are the key properties of 2-oxo-N-[(E)-(2-propoxyphenyl)methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide?
2-oxo-N-[(E)-(2-propoxyphenyl)methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide has a molecular weight of 375.41 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[(E)-(2-propoxyphenyl)methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 110518431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).