(2-oxo-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-oxo-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate

C17H18N2O8S2 — CID 102406993

IUPAC(2-oxo-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-oxo-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate
SMILESCc1ccc(NC(=O)OCC2CSC(=O)O2)cc1NC(=O)OCC1CSC(=O)O1
InChIInChI=1S/C17H18N2O8S2/c1-9-2-3-10(18-14(20)24-5-11-7-28-16(22)26-11)4-13(9)19-15(21)25-6-12-8-29-17(23)27-12/h2-4,11-12H,5-8H2,1H3,(H,18,20)(H,19,21)
InChIKeyQTSLYHIOCDYCPM-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.60
Rot. Bonds6

About (2-oxo-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-oxo-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate

(2-oxo-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-oxo-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate (PubChem CID 102406993) has the molecular formula C17H18N2O8S2 and a molecular weight of 442.47 g/mol. Its IUPAC name is (2-oxo-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-oxo-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate.

Molecular Properties

Compound Name(2-oxo-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-oxo-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate
PubChem CID102406993
Molecular FormulaC17H18N2O8S2
Molecular Weight442.47 g/mol
Exact Mass442.05
IUPAC Name(2-oxo-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-oxo-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate
SMILESCc1ccc(NC(=O)OCC2CSC(=O)O2)cc1NC(=O)OCC1CSC(=O)O1
InChIInChI=1S/C17H18N2O8S2/c1-9-2-3-10(18-14(20)24-5-11-7-28-16(22)26-11)4-13(9)19-15(21)25-6-12-8-29-17(23)27-12/h2-4,11-12H,5-8H2,1H3,(H,18,20)(H,19,21)
InChIKeyQTSLYHIOCDYCPM-UHFFFAOYSA-N
XLogP3.60
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (2-oxo-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-oxo-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-sulfanylidene-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate
CID 102213790
[(2S)-oxolan-2-yl]methyl N-[2-methyl-5-[[(2S)-oxolan-2-yl]methoxycarbonylamino]phenyl]carbamate
CID 27077124
(4-prop-2-enylcyclohexyl)methyl N-[2-methyl-5-[(4-prop-2-enylcyclohexyl)methoxycarbonylamino]phenyl]carbamate
CID 146341802
(3-methyloxetan-3-yl)methyl N-[2-methyl-5-[(3-methyloxetan-3-yl)methoxycarbonylamino]phenyl]carbamate
CID 139809079
2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen
CID 156808117
2-[dimethoxy(methyl)silyl]ethyl N-[3,4-bis(oxiran-2-ylmethoxycarbonylamino)phenyl]carbamate
CID 87362178
2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate
CID 90222016
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)-4-methylphenyl]carbamate
CID 102261287
[(2S,4R,5R,6R)-4,5-bis[(3-chloro-4-methylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3-chloro-4-methylphenyl)carbamate
CID 139212217
(6-methylmorpholin-2-yl)methyl N-(3-chloro-4-methylphenyl)carbamate
CID 102635586
(4-methyl-5-oxooxolan-2-yl)methyl N-phenylcarbamate;phenylcarbamic acid
CID 162736902
2-O,4-O-bis(2-hydroxybutyl) 1-O,5-O-dipropyl benzene-1,2,4,5-tetracarboxylate;propyl N-[2-methyl-5-(propoxycarbonylamino)phenyl]carbamate
CID 159322744

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-oxo-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate?
The IUPAC name of (2-oxo-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-oxo-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate (CID 102406993) is (2-oxo-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-oxo-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate.
What is the SMILES notation for (2-oxo-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-oxo-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate?
The canonical SMILES for (2-oxo-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-oxo-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate is Cc1ccc(NC(=O)OCC2CSC(=O)O2)cc1NC(=O)OCC1CSC(=O)O1.
What is the InChIKey of (2-oxo-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-oxo-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate?
The InChIKey is QTSLYHIOCDYCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O8S2/c1-9-2-3-10(18-14(20)24-5-11-7-28-16(22)26-11)4-13(9)19-15(21)25-6-12-8-29-17(23)27-12/h2-4,11-12H,5-8H2,1H3,(H,18,20)(H,19,21).
What are the key properties of (2-oxo-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-oxo-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate?
(2-oxo-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-oxo-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate has a molecular weight of 442.47 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-oxo-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate is sourced from PubChem (CID 102406993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).