(1,1-dioxothiolan-3-yl)methyl 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate

C13H19NO4S2 — CID 167990518

IUPAC(1,1-dioxothiolan-3-yl)methyl 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C(C)C)sc1C(=O)OCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H19NO4S2/c1-8(2)12-14-9(3)11(19-12)13(15)18-6-10-4-5-20(16,17)7-10/h8,10H,4-7H2,1-3H3
InChIKeyWUNUVWNPMAQIIA-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.17
Rot. Bonds4

About (1,1-dioxothiolan-3-yl)methyl 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate

(1,1-dioxothiolan-3-yl)methyl 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 167990518) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)methyl 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)methyl 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate
PubChem CID167990518
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name(1,1-dioxothiolan-3-yl)methyl 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C(C)C)sc1C(=O)OCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H19NO4S2/c1-8(2)12-14-9(3)11(19-12)13(15)18-6-10-4-5-20(16,17)7-10/h8,10H,4-7H2,1-3H3
InChIKeyWUNUVWNPMAQIIA-UHFFFAOYSA-N
XLogP2.17
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(cyclohexylmethyl)-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 55684410
2-amino-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethanone
CID 97178760
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954606
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8578414
(6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate
CID 23020148
methyl 2-(1-amino-2-methylpropyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 82115430
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105120796
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-amine
CID 105171707
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7222640
ethyl 2-[(1,1-dioxothiolane-3-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478524
[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 72917432
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8959886

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)methyl 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of (1,1-dioxothiolan-3-yl)methyl 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate (CID 167990518) is (1,1-dioxothiolan-3-yl)methyl 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)methyl 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (1,1-dioxothiolan-3-yl)methyl 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate is Cc1nc(C(C)C)sc1C(=O)OCC1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)methyl 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is WUNUVWNPMAQIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-8(2)12-14-9(3)11(19-12)13(15)18-6-10-4-5-20(16,17)7-10/h8,10H,4-7H2,1-3H3.
What are the key properties of (1,1-dioxothiolan-3-yl)methyl 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate?
(1,1-dioxothiolan-3-yl)methyl 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)methyl 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 167990518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).