phenyl N-[2-[[3-[hydroxy(methylamino)methyl]-4,7-dioxo-1,2-benzoxazol-5-yl]sulfanyl]ethyl]carbamate

C18H17N3O6S — CID 123872898

IUPACphenyl N-[2-[[3-[hydroxy(methylamino)methyl]-4,7-dioxo-1,2-benzoxazol-5-yl]sulfanyl]ethyl]carbamate
SMILESCNC(O)c1noc2c1C(=O)C(SCCNC(=O)Oc1ccccc1)=CC2=O
InChIInChI=1S/C18H17N3O6S/c1-19-17(24)14-13-15(23)12(9-11(22)16(13)27-21-14)28-8-7-20-18(25)26-10-5-3-2-4-6-10/h2-6,9,17,19,24H,7-8H2,1H3,(H,20,25)
InChIKeyRIZKRQGFYINZKR-UHFFFAOYSA-N
MW403.42 g/mol
LogP1.67
Rot. Bonds7

About phenyl N-[2-[[3-[hydroxy(methylamino)methyl]-4,7-dioxo-1,2-benzoxazol-5-yl]sulfanyl]ethyl]carbamate

phenyl N-[2-[[3-[hydroxy(methylamino)methyl]-4,7-dioxo-1,2-benzoxazol-5-yl]sulfanyl]ethyl]carbamate (PubChem CID 123872898) has the molecular formula C18H17N3O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is phenyl N-[2-[[3-[hydroxy(methylamino)methyl]-4,7-dioxo-1,2-benzoxazol-5-yl]sulfanyl]ethyl]carbamate.

Molecular Properties

Compound Namephenyl N-[2-[[3-[hydroxy(methylamino)methyl]-4,7-dioxo-1,2-benzoxazol-5-yl]sulfanyl]ethyl]carbamate
PubChem CID123872898
Molecular FormulaC18H17N3O6S
Molecular Weight403.42 g/mol
Exact Mass403.08
IUPAC Namephenyl N-[2-[[3-[hydroxy(methylamino)methyl]-4,7-dioxo-1,2-benzoxazol-5-yl]sulfanyl]ethyl]carbamate
SMILESCNC(O)c1noc2c1C(=O)C(SCCNC(=O)Oc1ccccc1)=CC2=O
InChIInChI=1S/C18H17N3O6S/c1-19-17(24)14-13-15(23)12(9-11(22)16(13)27-21-14)28-8-7-20-18(25)26-10-5-3-2-4-6-10/h2-6,9,17,19,24H,7-8H2,1H3,(H,20,25)
InChIKeyRIZKRQGFYINZKR-UHFFFAOYSA-N
XLogP1.67
TPSA130.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[2-[[3-[hydroxy(methylamino)methyl]-4,7-dioxo-1,2-benzoxazol-5-yl]sulfanyl]ethyl]carbamate?
The IUPAC name of phenyl N-[2-[[3-[hydroxy(methylamino)methyl]-4,7-dioxo-1,2-benzoxazol-5-yl]sulfanyl]ethyl]carbamate (CID 123872898) is phenyl N-[2-[[3-[hydroxy(methylamino)methyl]-4,7-dioxo-1,2-benzoxazol-5-yl]sulfanyl]ethyl]carbamate.
What is the SMILES notation for phenyl N-[2-[[3-[hydroxy(methylamino)methyl]-4,7-dioxo-1,2-benzoxazol-5-yl]sulfanyl]ethyl]carbamate?
The canonical SMILES for phenyl N-[2-[[3-[hydroxy(methylamino)methyl]-4,7-dioxo-1,2-benzoxazol-5-yl]sulfanyl]ethyl]carbamate is CNC(O)c1noc2c1C(=O)C(SCCNC(=O)Oc1ccccc1)=CC2=O.
What is the InChIKey of phenyl N-[2-[[3-[hydroxy(methylamino)methyl]-4,7-dioxo-1,2-benzoxazol-5-yl]sulfanyl]ethyl]carbamate?
The InChIKey is RIZKRQGFYINZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S/c1-19-17(24)14-13-15(23)12(9-11(22)16(13)27-21-14)28-8-7-20-18(25)26-10-5-3-2-4-6-10/h2-6,9,17,19,24H,7-8H2,1H3,(H,20,25).
What are the key properties of phenyl N-[2-[[3-[hydroxy(methylamino)methyl]-4,7-dioxo-1,2-benzoxazol-5-yl]sulfanyl]ethyl]carbamate?
phenyl N-[2-[[3-[hydroxy(methylamino)methyl]-4,7-dioxo-1,2-benzoxazol-5-yl]sulfanyl]ethyl]carbamate has a molecular weight of 403.42 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[2-[[3-[hydroxy(methylamino)methyl]-4,7-dioxo-1,2-benzoxazol-5-yl]sulfanyl]ethyl]carbamate is sourced from PubChem (CID 123872898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).