(2S,3S)-1,4-bis[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]butane-2,3-diol

C26H28N2O2S4 — CID 98082805

IUPAC(2S,3S)-1,4-bis[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]butane-2,3-diol
SMILESCc1ccc(-c2nc(CSC[C@@H](O)[C@H](O)CSCc3csc(-c4ccc(C)cc4)n3)cs2)cc1
InChIInChI=1S/C26H28N2O2S4/c1-17-3-7-19(8-4-17)25-27-21(13-33-25)11-31-15-23(29)24(30)16-32-12-22-14-34-26(28-22)20-9-5-18(2)6-10-20/h3-10,13-14,23-24,29-30H,11-12,15-16H2,1-2H3/t23-,24-/m1/s1
InChIKeyWCLYSKAZPMJJTB-DNQXCXABSA-N
MW528.79 g/mol
LogP6.44
Rot. Bonds11

About (2S,3S)-1,4-bis[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]butane-2,3-diol

(2S,3S)-1,4-bis[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]butane-2,3-diol (PubChem CID 98082805) has the molecular formula C26H28N2O2S4 and a molecular weight of 528.79 g/mol. Its IUPAC name is (2S,3S)-1,4-bis[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]butane-2,3-diol.

Molecular Properties

Compound Name(2S,3S)-1,4-bis[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]butane-2,3-diol
PubChem CID98082805
Molecular FormulaC26H28N2O2S4
Molecular Weight528.79 g/mol
Exact Mass528.10
IUPAC Name(2S,3S)-1,4-bis[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]butane-2,3-diol
SMILESCc1ccc(-c2nc(CSC[C@@H](O)[C@H](O)CSCc3csc(-c4ccc(C)cc4)n3)cs2)cc1
InChIInChI=1S/C26H28N2O2S4/c1-17-3-7-19(8-4-17)25-27-21(13-33-25)11-31-15-23(29)24(30)16-32-12-22-14-34-26(28-22)20-9-5-18(2)6-10-20/h3-10,13-14,23-24,29-30H,11-12,15-16H2,1-2H3/t23-,24-/m1/s1
InChIKeyWCLYSKAZPMJJTB-DNQXCXABSA-N
XLogP6.44
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.79
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,3S)-1,4-bis[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]butane-2,3-diol with MolForge

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Related Compounds

2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline
CID 43248905
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4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-2-(4-methylphenyl)-1,3-thiazole
CID 19727730
2-(4-ethylphenyl)-4-(ethylsulfanylmethyl)-1,3-thiazole
CID 145363293
4-(2,3-dimethylbut-2-enyl)-2-(4-methylphenyl)-1,3-thiazole
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2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 46581013
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CID 4789560
2-(4-methylphenyl)-4-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 7818447
(1S)-1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethanol
CID 102442271
2-(4-methylphenyl)-4-propyl-1,3-thiazole
CID 115641441
N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 60641301
2-methyl-3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-ol
CID 66104721

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1,4-bis[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]butane-2,3-diol?
The IUPAC name of (2S,3S)-1,4-bis[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]butane-2,3-diol (CID 98082805) is (2S,3S)-1,4-bis[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]butane-2,3-diol.
What is the SMILES notation for (2S,3S)-1,4-bis[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]butane-2,3-diol?
The canonical SMILES for (2S,3S)-1,4-bis[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]butane-2,3-diol is Cc1ccc(-c2nc(CSC[C@@H](O)[C@H](O)CSCc3csc(-c4ccc(C)cc4)n3)cs2)cc1.
What is the InChIKey of (2S,3S)-1,4-bis[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]butane-2,3-diol?
The InChIKey is WCLYSKAZPMJJTB-DNQXCXABSA-N. The full InChI is InChI=1S/C26H28N2O2S4/c1-17-3-7-19(8-4-17)25-27-21(13-33-25)11-31-15-23(29)24(30)16-32-12-22-14-34-26(28-22)20-9-5-18(2)6-10-20/h3-10,13-14,23-24,29-30H,11-12,15-16H2,1-2H3/t23-,24-/m1/s1.
What are the key properties of (2S,3S)-1,4-bis[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]butane-2,3-diol?
(2S,3S)-1,4-bis[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]butane-2,3-diol has a molecular weight of 528.79 g/mol, XLogP of 6.44, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1,4-bis[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]butane-2,3-diol is sourced from PubChem (CID 98082805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).