tert-butyl N-[[5-[3-(4-methylphenyl)-5-methylsulfanylphenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate

C23H26N2O2S3 — CID 130358550

IUPACtert-butyl N-[[5-[3-(4-methylphenyl)-5-methylsulfanylphenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate
SMILESCSc1cc(Sc2cnc(CNC(=O)OC(C)(C)C)s2)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C23H26N2O2S3/c1-15-6-8-16(9-7-15)17-10-18(28-5)12-19(11-17)29-21-14-24-20(30-21)13-25-22(26)27-23(2,3)4/h6-12,14H,13H2,1-5H3,(H,25,26)
InChIKeySDQIMDFXYNEPIG-UHFFFAOYSA-N
MW458.67 g/mol
LogP7.02
Rot. Bonds6

About tert-butyl N-[[5-[3-(4-methylphenyl)-5-methylsulfanylphenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate

tert-butyl N-[[5-[3-(4-methylphenyl)-5-methylsulfanylphenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate (PubChem CID 130358550) has the molecular formula C23H26N2O2S3 and a molecular weight of 458.67 g/mol. Its IUPAC name is tert-butyl N-[[5-[3-(4-methylphenyl)-5-methylsulfanylphenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[3-(4-methylphenyl)-5-methylsulfanylphenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate
PubChem CID130358550
Molecular FormulaC23H26N2O2S3
Molecular Weight458.67 g/mol
Exact Mass458.12
IUPAC Nametert-butyl N-[[5-[3-(4-methylphenyl)-5-methylsulfanylphenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate
SMILESCSc1cc(Sc2cnc(CNC(=O)OC(C)(C)C)s2)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C23H26N2O2S3/c1-15-6-8-16(9-7-15)17-10-18(28-5)12-19(11-17)29-21-14-24-20(30-21)13-25-22(26)27-23(2,3)4/h6-12,14H,13H2,1-5H3,(H,25,26)
InChIKeySDQIMDFXYNEPIG-UHFFFAOYSA-N
XLogP7.02
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.67
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[5-[3-(4-methylphenyl)-5-methylsulfanylphenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[5-[3-(4-methylphenyl)-4-methylsulfanylphenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate
CID 130358215
tert-butyl N-[[5-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate
CID 130358323
tert-butyl N-[[5-(3-bromo-5-methylphenyl)sulfanylthiophen-2-yl]methyl]carbamate;ethane
CID 145352714
tert-butyl N-[[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methyl]carbamate
CID 102970557
tert-butyl N-[[5-(azidomethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 167276246
tert-butyl N-[[5-(3-ethyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
CID 130358548
[3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-5-yl]sulfonyl]-5-phenylphenyl] N-methylcarbamate
CID 138618982
tert-butyl N-[[5-(3-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
CID 130358256
tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazol-2-yl]methyl]carbamate
CID 163225686
4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]benzoic acid
CID 18617692
tert-butyl N-[(6-methylsulfanyl-3-pyridinyl)methyl]carbamate
CID 102546552
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[3-(4-methylphenyl)-5-methylsulfanylphenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[3-(4-methylphenyl)-5-methylsulfanylphenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate (CID 130358550) is tert-butyl N-[[5-[3-(4-methylphenyl)-5-methylsulfanylphenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[3-(4-methylphenyl)-5-methylsulfanylphenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[3-(4-methylphenyl)-5-methylsulfanylphenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate is CSc1cc(Sc2cnc(CNC(=O)OC(C)(C)C)s2)cc(-c2ccc(C)cc2)c1.
What is the InChIKey of tert-butyl N-[[5-[3-(4-methylphenyl)-5-methylsulfanylphenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate?
The InChIKey is SDQIMDFXYNEPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S3/c1-15-6-8-16(9-7-15)17-10-18(28-5)12-19(11-17)29-21-14-24-20(30-21)13-25-22(26)27-23(2,3)4/h6-12,14H,13H2,1-5H3,(H,25,26).
What are the key properties of tert-butyl N-[[5-[3-(4-methylphenyl)-5-methylsulfanylphenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate?
tert-butyl N-[[5-[3-(4-methylphenyl)-5-methylsulfanylphenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate has a molecular weight of 458.67 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[3-(4-methylphenyl)-5-methylsulfanylphenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate is sourced from PubChem (CID 130358550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).