methyl 5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxylate

C26H21NO2S2 — CID 68598838

IUPACmethyl 5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1/C=C/SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H21NO2S2/c1-29-25(28)24-23(30-19-27-24)17-18-31-26(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-19H,1H3/b18-17+
InChIKeyYTEXBUYUVSVOJK-ISLYRVAYSA-N
MW443.59 g/mol
LogP6.63
Rot. Bonds7

About methyl 5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxylate

methyl 5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxylate (PubChem CID 68598838) has the molecular formula C26H21NO2S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is methyl 5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxylate
PubChem CID68598838
Molecular FormulaC26H21NO2S2
Molecular Weight443.59 g/mol
Exact Mass443.10
IUPAC Namemethyl 5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1/C=C/SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H21NO2S2/c1-29-25(28)24-23(30-19-27-24)17-18-31-26(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-19H,1H3/b18-17+
InChIKeyYTEXBUYUVSVOJK-ISLYRVAYSA-N
XLogP6.63
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-5-[(Z)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxamide
CID 140552221
5-(2-tritylsulfanylethenyl)-1,3-thiazole-4-carboxamide
CID 68598433
[5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazol-4-yl]methanol
CID 68601369
5-[(Z)-2-[(2-aminophenyl)-diphenylmethyl]sulfanylethenyl]-1,3-thiazole-4-carboxamide
CID 141157815
tert-butyl (Z)-3-tritylsulfanylprop-2-enoate
CID 5377061
methyl 5-benzyl-1,3-thiazole-4-carboxylate
CID 86069782
methyl 5-(2-methylphenyl)-1,3-thiazole-4-carboxylate
CID 53271159
5-(2-phenylethenyl)-1,3-thiazole-4-carboxylic acid
CID 174437108
5-(2-tritylsulfanylethenyl)-1,3-thiazole-2-carboxamide
CID 68601263
4-methoxycarbonyl-1,3-thiazole-5-carboxylic acid
CID 117214962
N-[(Z)-2-tritylsulfanylethenyl]acetamide
CID 12620558
methyl 5-naphthalen-1-yl-1,3-thiazole-4-carboxylate
CID 53271143

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxylate (CID 68598838) is methyl 5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxylate is COC(=O)c1ncsc1/C=C/SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxylate?
The InChIKey is YTEXBUYUVSVOJK-ISLYRVAYSA-N. The full InChI is InChI=1S/C26H21NO2S2/c1-29-25(28)24-23(30-19-27-24)17-18-31-26(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-19H,1H3/b18-17+.
What are the key properties of methyl 5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxylate?
methyl 5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxylate has a molecular weight of 443.59 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 68598838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).