benzyl N-[(5-ethylsulfonyl-4-methyl-1,3-thiazol-2-yl)methyl]carbamate;ethane;sulfane

C17H26N2O4S3 — CID 144947481

IUPACbenzyl N-[(5-ethylsulfonyl-4-methyl-1,3-thiazol-2-yl)methyl]carbamate;ethane;sulfane
SMILESCC.CCS(=O)(=O)c1sc(CNC(=O)OCc2ccccc2)nc1C.S
InChIInChI=1S/C15H18N2O4S2.C2H6.H2S/c1-3-23(19,20)14-11(2)17-13(22-14)9-16-15(18)21-10-12-7-5-4-6-8-12;1-2;/h4-8H,3,9-10H2,1-2H3,(H,16,18);1-2H3;1H2
InChIKeyMSQOQHWYCPVHLP-UHFFFAOYSA-N
MW418.61 g/mol
LogP3.81
Rot. Bonds6

About benzyl N-[(5-ethylsulfonyl-4-methyl-1,3-thiazol-2-yl)methyl]carbamate;ethane;sulfane

benzyl N-[(5-ethylsulfonyl-4-methyl-1,3-thiazol-2-yl)methyl]carbamate;ethane;sulfane (PubChem CID 144947481) has the molecular formula C17H26N2O4S3 and a molecular weight of 418.61 g/mol. Its IUPAC name is benzyl N-[(5-ethylsulfonyl-4-methyl-1,3-thiazol-2-yl)methyl]carbamate;ethane;sulfane.

Molecular Properties

Compound Namebenzyl N-[(5-ethylsulfonyl-4-methyl-1,3-thiazol-2-yl)methyl]carbamate;ethane;sulfane
PubChem CID144947481
Molecular FormulaC17H26N2O4S3
Molecular Weight418.61 g/mol
Exact Mass418.11
IUPAC Namebenzyl N-[(5-ethylsulfonyl-4-methyl-1,3-thiazol-2-yl)methyl]carbamate;ethane;sulfane
SMILESCC.CCS(=O)(=O)c1sc(CNC(=O)OCc2ccccc2)nc1C.S
InChIInChI=1S/C15H18N2O4S2.C2H6.H2S/c1-3-23(19,20)14-11(2)17-13(22-14)9-16-15(18)21-10-12-7-5-4-6-8-12;1-2;/h4-8H,3,9-10H2,1-2H3,(H,16,18);1-2H3;1H2
InChIKeyMSQOQHWYCPVHLP-UHFFFAOYSA-N
XLogP3.81
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate
CID 110784595
phenyl N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]carbamate
CID 110739115
benzyl N-methylcarbamate;benzyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate
CID 160848771
benzyl N-[(2-methyl-1,3-oxazol-4-yl)methyl]carbamate
CID 110714627
benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate
CID 71477342
benzyl N-ethylcarbamate;ethane;molecular hydrogen
CID 143096019
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-phenylpropanamide
CID 110441535
benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate
CID 57370115
benzyl N-[(4-methyl-1,3-oxazol-5-yl)methyl]carbamate
CID 23532304
ethyl 4-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazole-5-carboxylate
CID 53419430
ethyl 1,3-dimethyl-4-(phenylmethoxycarbonylaminomethyl)pyrazole-5-carboxylate
CID 165430985
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]benzamide
CID 58883688

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5-ethylsulfonyl-4-methyl-1,3-thiazol-2-yl)methyl]carbamate;ethane;sulfane?
The IUPAC name of benzyl N-[(5-ethylsulfonyl-4-methyl-1,3-thiazol-2-yl)methyl]carbamate;ethane;sulfane (CID 144947481) is benzyl N-[(5-ethylsulfonyl-4-methyl-1,3-thiazol-2-yl)methyl]carbamate;ethane;sulfane.
What is the SMILES notation for benzyl N-[(5-ethylsulfonyl-4-methyl-1,3-thiazol-2-yl)methyl]carbamate;ethane;sulfane?
The canonical SMILES for benzyl N-[(5-ethylsulfonyl-4-methyl-1,3-thiazol-2-yl)methyl]carbamate;ethane;sulfane is CC.CCS(=O)(=O)c1sc(CNC(=O)OCc2ccccc2)nc1C.S.
What is the InChIKey of benzyl N-[(5-ethylsulfonyl-4-methyl-1,3-thiazol-2-yl)methyl]carbamate;ethane;sulfane?
The InChIKey is MSQOQHWYCPVHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S2.C2H6.H2S/c1-3-23(19,20)14-11(2)17-13(22-14)9-16-15(18)21-10-12-7-5-4-6-8-12;1-2;/h4-8H,3,9-10H2,1-2H3,(H,16,18);1-2H3;1H2.
What are the key properties of benzyl N-[(5-ethylsulfonyl-4-methyl-1,3-thiazol-2-yl)methyl]carbamate;ethane;sulfane?
benzyl N-[(5-ethylsulfonyl-4-methyl-1,3-thiazol-2-yl)methyl]carbamate;ethane;sulfane has a molecular weight of 418.61 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5-ethylsulfonyl-4-methyl-1,3-thiazol-2-yl)methyl]carbamate;ethane;sulfane is sourced from PubChem (CID 144947481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).