methyl 7-hydroxy-4-oxo-5-[2-(phenylcarbamoylamino)ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate

C18H17N3O6S — CID 123344818

IUPACmethyl 7-hydroxy-4-oxo-5-[2-(phenylcarbamoylamino)ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate
SMILESCOC(=O)c1noc2c1C(=O)C(SCCNC(=O)Nc1ccccc1)=CC2O
InChIInChI=1S/C18H17N3O6S/c1-26-17(24)14-13-15(23)12(9-11(22)16(13)27-21-14)28-8-7-19-18(25)20-10-5-3-2-4-6-10/h2-6,9,11,22H,7-8H2,1H3,(H2,19,20,25)
InChIKeyRIOGWCMHGSTBMN-UHFFFAOYSA-N
MW403.42 g/mol
LogP2.13
Rot. Bonds6

About methyl 7-hydroxy-4-oxo-5-[2-(phenylcarbamoylamino)ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate

methyl 7-hydroxy-4-oxo-5-[2-(phenylcarbamoylamino)ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate (PubChem CID 123344818) has the molecular formula C18H17N3O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is methyl 7-hydroxy-4-oxo-5-[2-(phenylcarbamoylamino)ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-hydroxy-4-oxo-5-[2-(phenylcarbamoylamino)ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate
PubChem CID123344818
Molecular FormulaC18H17N3O6S
Molecular Weight403.42 g/mol
Exact Mass403.08
IUPAC Namemethyl 7-hydroxy-4-oxo-5-[2-(phenylcarbamoylamino)ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate
SMILESCOC(=O)c1noc2c1C(=O)C(SCCNC(=O)Nc1ccccc1)=CC2O
InChIInChI=1S/C18H17N3O6S/c1-26-17(24)14-13-15(23)12(9-11(22)16(13)27-21-14)28-8-7-19-18(25)20-10-5-3-2-4-6-10/h2-6,9,11,22H,7-8H2,1H3,(H2,19,20,25)
InChIKeyRIOGWCMHGSTBMN-UHFFFAOYSA-N
XLogP2.13
TPSA130.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methoxypropylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide
CID 122659863
4,7-dioxo-5-[2-[2-(phenylcarbamoylamino)ethoxy]ethylsulfanyl]-2H-indazole-3-carboxylic acid
CID 123306918
1-dodecyl-3-phenylurea
CID 3697946
1-[3-(2-methoxyphenoxy)propyl]-3-phenylurea
CID 91538470
N-[2-(4-methylphenyl)sulfanylethyl]-2-(phenylcarbamoylamino)acetamide
CID 24583699
4-(3-methoxypropylcarbamoylamino)-N-phenylbenzamide
CID 52793055
methyl 2-[methylsulfonyl-[2-(phenylcarbamoylamino)ethyl]amino]benzoate
CID 113071161
1-[2-(methylsulfamoyl)ethyl]-3-phenylurea
CID 110292892
2-methoxyethyl 3-(phenylcarbamoylamino)propanoate
CID 42242981
4-(2-methoxyethylcarbamoylamino)-N-phenylbenzamide
CID 52793053
1-[2-(2-chlorophenoxy)ethyl]-3-phenylurea
CID 2972238
1-(3-hydroxy-4-methoxybutyl)-3-phenylurea
CID 103875503

Frequently Asked Questions

What is the IUPAC name of methyl 7-hydroxy-4-oxo-5-[2-(phenylcarbamoylamino)ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate?
The IUPAC name of methyl 7-hydroxy-4-oxo-5-[2-(phenylcarbamoylamino)ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate (CID 123344818) is methyl 7-hydroxy-4-oxo-5-[2-(phenylcarbamoylamino)ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate.
What is the SMILES notation for methyl 7-hydroxy-4-oxo-5-[2-(phenylcarbamoylamino)ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate?
The canonical SMILES for methyl 7-hydroxy-4-oxo-5-[2-(phenylcarbamoylamino)ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate is COC(=O)c1noc2c1C(=O)C(SCCNC(=O)Nc1ccccc1)=CC2O.
What is the InChIKey of methyl 7-hydroxy-4-oxo-5-[2-(phenylcarbamoylamino)ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate?
The InChIKey is RIOGWCMHGSTBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S/c1-26-17(24)14-13-15(23)12(9-11(22)16(13)27-21-14)28-8-7-19-18(25)20-10-5-3-2-4-6-10/h2-6,9,11,22H,7-8H2,1H3,(H2,19,20,25).
What are the key properties of methyl 7-hydroxy-4-oxo-5-[2-(phenylcarbamoylamino)ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate?
methyl 7-hydroxy-4-oxo-5-[2-(phenylcarbamoylamino)ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate has a molecular weight of 403.42 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-hydroxy-4-oxo-5-[2-(phenylcarbamoylamino)ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate is sourced from PubChem (CID 123344818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).