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

C9H13ClN2O5S2 — CID 122663615

IUPAC[(4R,5S)-5-(4-chloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate
SMILESCC1(C)O[C@H](c2scnc2Cl)[C@@H](COS(N)(=O)=O)O1
InChIInChI=1S/C9H13ClN2O5S2/c1-9(2)16-5(3-15-19(11,13)14)6(17-9)7-8(10)12-4-18-7/h4-6H,3H2,1-2H3,(H2,11,13,14)/t5-,6+/m1/s1
InChIKeyOXQZRYLORMQSRS-RITPCOANSA-N
MW328.80 g/mol
LogP1.21
Rot. Bonds4

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

[(4R,5S)-5-(4-chloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate (PubChem CID 122663615) has the molecular formula C9H13ClN2O5S2 and a molecular weight of 328.80 g/mol. Its IUPAC name is [(4R,5S)-5-(4-chloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate.

Molecular Properties

Compound Name[(4R,5S)-5-(4-chloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate
PubChem CID122663615
Molecular FormulaC9H13ClN2O5S2
Molecular Weight328.80 g/mol
Exact Mass328.00
IUPAC Name[(4R,5S)-5-(4-chloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate
SMILESCC1(C)O[C@H](c2scnc2Cl)[C@@H](COS(N)(=O)=O)O1
InChIInChI=1S/C9H13ClN2O5S2/c1-9(2)16-5(3-15-19(11,13)14)6(17-9)7-8(10)12-4-18-7/h4-6H,3H2,1-2H3,(H2,11,13,14)/t5-,6+/m1/s1
InChIKeyOXQZRYLORMQSRS-RITPCOANSA-N
XLogP1.21
TPSA100.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

[5-(2-chloropyrimidin-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate
CID 122638348
[(4S,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate
CID 91810302
[(4R,5S)-2,2-dimethyl-5-(4-methyl-1,3-thiazol-5-yl)-1,3-dioxolan-4-yl]methanol
CID 118151889
[3-(2,6-dichlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate
CID 90027017
2-[(4S,5S)-5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl sulfamate
CID 118379186
[3-(2-fluorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate
CID 90026272
[(2S,3S)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-3-yl]methyl sulfamate
CID 118151907
[(3aR,4R,6R,6aR)-4-[6-(benzenesulfonamido)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
CID 87293259
[(4R,6R,6aS)-4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
CID 140848348
S-[[5-(2,6-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thiohydroxylamine
CID 129085034
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(2-phenylethyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
CID 87293438
[(2R,3S,4R)-5-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
CID 88575196

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-5-(4-chloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate?
The IUPAC name of [(4R,5S)-5-(4-chloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate (CID 122663615) is [(4R,5S)-5-(4-chloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate.
What is the SMILES notation for [(4R,5S)-5-(4-chloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate?
The canonical SMILES for [(4R,5S)-5-(4-chloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate is CC1(C)O[C@H](c2scnc2Cl)[C@@H](COS(N)(=O)=O)O1.
What is the InChIKey of [(4R,5S)-5-(4-chloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate?
The InChIKey is OXQZRYLORMQSRS-RITPCOANSA-N. The full InChI is InChI=1S/C9H13ClN2O5S2/c1-9(2)16-5(3-15-19(11,13)14)6(17-9)7-8(10)12-4-18-7/h4-6H,3H2,1-2H3,(H2,11,13,14)/t5-,6+/m1/s1.
What are the key properties of [(4R,5S)-5-(4-chloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate?
[(4R,5S)-5-(4-chloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate has a molecular weight of 328.80 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-5-(4-chloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate is sourced from PubChem (CID 122663615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).