methyl N-[(4R,5S)-5-(2-chloro-4-methyl-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate

C10H15ClN2O5S2 — CID 175000157

IUPACmethyl N-[(4R,5S)-5-(2-chloro-4-methyl-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate
SMILESCOS(=O)(=O)N[C@@H]1OC(C)(C)O[C@@H]1c1sc(Cl)nc1C
InChIInChI=1S/C10H15ClN2O5S2/c1-5-7(19-9(11)12-5)6-8(13-20(14,15)16-4)18-10(2,3)17-6/h6,8,13H,1-4H3/t6-,8-/m1/s1
InChIKeyPHIWFPVKDYVNRI-HTRCEHHLSA-N
MW342.83 g/mol
LogP1.74
Rot. Bonds4

About methyl N-[(4R,5S)-5-(2-chloro-4-methyl-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate

methyl N-[(4R,5S)-5-(2-chloro-4-methyl-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate (PubChem CID 175000157) has the molecular formula C10H15ClN2O5S2 and a molecular weight of 342.83 g/mol. Its IUPAC name is methyl N-[(4R,5S)-5-(2-chloro-4-methyl-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate.

Molecular Properties

Compound Namemethyl N-[(4R,5S)-5-(2-chloro-4-methyl-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate
PubChem CID175000157
Molecular FormulaC10H15ClN2O5S2
Molecular Weight342.83 g/mol
Exact Mass342.01
IUPAC Namemethyl N-[(4R,5S)-5-(2-chloro-4-methyl-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate
SMILESCOS(=O)(=O)N[C@@H]1OC(C)(C)O[C@@H]1c1sc(Cl)nc1C
InChIInChI=1S/C10H15ClN2O5S2/c1-5-7(19-9(11)12-5)6-8(13-20(14,15)16-4)18-10(2,3)17-6/h6,8,13H,1-4H3/t6-,8-/m1/s1
InChIKeyPHIWFPVKDYVNRI-HTRCEHHLSA-N
XLogP1.74
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(4R,5S)-5-(2-chloro-4-methyl-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate?
The IUPAC name of methyl N-[(4R,5S)-5-(2-chloro-4-methyl-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate (CID 175000157) is methyl N-[(4R,5S)-5-(2-chloro-4-methyl-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate.
What is the SMILES notation for methyl N-[(4R,5S)-5-(2-chloro-4-methyl-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate?
The canonical SMILES for methyl N-[(4R,5S)-5-(2-chloro-4-methyl-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate is COS(=O)(=O)N[C@@H]1OC(C)(C)O[C@@H]1c1sc(Cl)nc1C.
What is the InChIKey of methyl N-[(4R,5S)-5-(2-chloro-4-methyl-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate?
The InChIKey is PHIWFPVKDYVNRI-HTRCEHHLSA-N. The full InChI is InChI=1S/C10H15ClN2O5S2/c1-5-7(19-9(11)12-5)6-8(13-20(14,15)16-4)18-10(2,3)17-6/h6,8,13H,1-4H3/t6-,8-/m1/s1.
What are the key properties of methyl N-[(4R,5S)-5-(2-chloro-4-methyl-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate?
methyl N-[(4R,5S)-5-(2-chloro-4-methyl-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate has a molecular weight of 342.83 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4R,5S)-5-(2-chloro-4-methyl-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate is sourced from PubChem (CID 175000157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).