2-[11-(1H-imidazol-5-yl)-2,3,5,8,11-pentamethyl-8-(1,3-thiazol-4-yl)-5-(1,3-thiazol-5-yl)-2-(1H-1,2,4-triazol-5-yl)dodecan-3-yl]-1,3-thiazole

C31H42N8S3 — CID 155239304

IUPAC2-[11-(1H-imidazol-5-yl)-2,3,5,8,11-pentamethyl-8-(1,3-thiazol-4-yl)-5-(1,3-thiazol-5-yl)-2-(1H-1,2,4-triazol-5-yl)dodecan-3-yl]-1,3-thiazole
SMILESCC(C)(CCC(C)(CCC(C)(CC(C)(c1nccs1)C(C)(C)c1ncn[nH]1)c1cncs1)c1cscn1)c1cnc[nH]1
InChIInChI=1S/C31H42N8S3/c1-27(2,22-14-32-18-35-22)8-9-29(5,23-16-40-21-37-23)10-11-30(6,24-15-33-20-42-24)17-31(7,26-34-12-13-41-26)28(3,4)25-36-19-38-39-25/h12-16,18-21H,8-11,17H2,1-7H3,(H,32,35)(H,36,38,39)
InChIKeyZPGSPDPQYXMVNM-UHFFFAOYSA-N
MW622.93 g/mol
LogP7.98
Rot. Bonds14

About 2-[11-(1H-imidazol-5-yl)-2,3,5,8,11-pentamethyl-8-(1,3-thiazol-4-yl)-5-(1,3-thiazol-5-yl)-2-(1H-1,2,4-triazol-5-yl)dodecan-3-yl]-1,3-thiazole

2-[11-(1H-imidazol-5-yl)-2,3,5,8,11-pentamethyl-8-(1,3-thiazol-4-yl)-5-(1,3-thiazol-5-yl)-2-(1H-1,2,4-triazol-5-yl)dodecan-3-yl]-1,3-thiazole (PubChem CID 155239304) has the molecular formula C31H42N8S3 and a molecular weight of 622.93 g/mol. Its IUPAC name is 2-[11-(1H-imidazol-5-yl)-2,3,5,8,11-pentamethyl-8-(1,3-thiazol-4-yl)-5-(1,3-thiazol-5-yl)-2-(1H-1,2,4-triazol-5-yl)dodecan-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[11-(1H-imidazol-5-yl)-2,3,5,8,11-pentamethyl-8-(1,3-thiazol-4-yl)-5-(1,3-thiazol-5-yl)-2-(1H-1,2,4-triazol-5-yl)dodecan-3-yl]-1,3-thiazole
PubChem CID155239304
Molecular FormulaC31H42N8S3
Molecular Weight622.93 g/mol
Exact Mass622.27
IUPAC Name2-[11-(1H-imidazol-5-yl)-2,3,5,8,11-pentamethyl-8-(1,3-thiazol-4-yl)-5-(1,3-thiazol-5-yl)-2-(1H-1,2,4-triazol-5-yl)dodecan-3-yl]-1,3-thiazole
SMILESCC(C)(CCC(C)(CCC(C)(CC(C)(c1nccs1)C(C)(C)c1ncn[nH]1)c1cncs1)c1cscn1)c1cnc[nH]1
InChIInChI=1S/C31H42N8S3/c1-27(2,22-14-32-18-35-22)8-9-29(5,23-16-40-21-37-23)10-11-30(6,24-15-33-20-42-24)17-31(7,26-34-12-13-41-26)28(3,4)25-36-19-38-39-25/h12-16,18-21H,8-11,17H2,1-7H3,(H,32,35)(H,36,38,39)
InChIKeyZPGSPDPQYXMVNM-UHFFFAOYSA-N
XLogP7.98
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.93
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[11-(1H-imidazol-5-yl)-2,3,5,8,11-pentamethyl-8-(1,3-thiazol-4-yl)-5-(1,3-thiazol-5-yl)-2-(1H-1,2,4-triazol-5-yl)dodecan-3-yl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[11-(1H-imidazol-5-yl)-2,3,5,8,11-pentamethyl-8-(1,3-thiazol-4-yl)-5-(1,3-thiazol-5-yl)-2-(1H-1,2,4-triazol-5-yl)dodecan-3-yl]-1,3-thiazole?
The IUPAC name of 2-[11-(1H-imidazol-5-yl)-2,3,5,8,11-pentamethyl-8-(1,3-thiazol-4-yl)-5-(1,3-thiazol-5-yl)-2-(1H-1,2,4-triazol-5-yl)dodecan-3-yl]-1,3-thiazole (CID 155239304) is 2-[11-(1H-imidazol-5-yl)-2,3,5,8,11-pentamethyl-8-(1,3-thiazol-4-yl)-5-(1,3-thiazol-5-yl)-2-(1H-1,2,4-triazol-5-yl)dodecan-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-[11-(1H-imidazol-5-yl)-2,3,5,8,11-pentamethyl-8-(1,3-thiazol-4-yl)-5-(1,3-thiazol-5-yl)-2-(1H-1,2,4-triazol-5-yl)dodecan-3-yl]-1,3-thiazole?
The canonical SMILES for 2-[11-(1H-imidazol-5-yl)-2,3,5,8,11-pentamethyl-8-(1,3-thiazol-4-yl)-5-(1,3-thiazol-5-yl)-2-(1H-1,2,4-triazol-5-yl)dodecan-3-yl]-1,3-thiazole is CC(C)(CCC(C)(CCC(C)(CC(C)(c1nccs1)C(C)(C)c1ncn[nH]1)c1cncs1)c1cscn1)c1cnc[nH]1.
What is the InChIKey of 2-[11-(1H-imidazol-5-yl)-2,3,5,8,11-pentamethyl-8-(1,3-thiazol-4-yl)-5-(1,3-thiazol-5-yl)-2-(1H-1,2,4-triazol-5-yl)dodecan-3-yl]-1,3-thiazole?
The InChIKey is ZPGSPDPQYXMVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N8S3/c1-27(2,22-14-32-18-35-22)8-9-29(5,23-16-40-21-37-23)10-11-30(6,24-15-33-20-42-24)17-31(7,26-34-12-13-41-26)28(3,4)25-36-19-38-39-25/h12-16,18-21H,8-11,17H2,1-7H3,(H,32,35)(H,36,38,39).
What are the key properties of 2-[11-(1H-imidazol-5-yl)-2,3,5,8,11-pentamethyl-8-(1,3-thiazol-4-yl)-5-(1,3-thiazol-5-yl)-2-(1H-1,2,4-triazol-5-yl)dodecan-3-yl]-1,3-thiazole?
2-[11-(1H-imidazol-5-yl)-2,3,5,8,11-pentamethyl-8-(1,3-thiazol-4-yl)-5-(1,3-thiazol-5-yl)-2-(1H-1,2,4-triazol-5-yl)dodecan-3-yl]-1,3-thiazole has a molecular weight of 622.93 g/mol, XLogP of 7.98, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(1H-imidazol-5-yl)-2,3,5,8,11-pentamethyl-8-(1,3-thiazol-4-yl)-5-(1,3-thiazol-5-yl)-2-(1H-1,2,4-triazol-5-yl)dodecan-3-yl]-1,3-thiazole is sourced from PubChem (CID 155239304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).