N-(cyanomethyl)-5-[(Z)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxamide

C27H21N3OS2 — CID 140552221

IUPACN-(cyanomethyl)-5-[(Z)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxamide
SMILESN#CCNC(=O)c1ncsc1/C=C\SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21N3OS2/c28-17-18-29-26(31)25-24(32-20-30-25)16-19-33-27(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-16,19-20H,18H2,(H,29,31)/b19-16-
InChIKeyKBLDJIHBKGKEKF-MNDPQUGUSA-N
MW467.62 g/mol
LogP6.09
Rot. Bonds8

About N-(cyanomethyl)-5-[(Z)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxamide

N-(cyanomethyl)-5-[(Z)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxamide (PubChem CID 140552221) has the molecular formula C27H21N3OS2 and a molecular weight of 467.62 g/mol. Its IUPAC name is N-(cyanomethyl)-5-[(Z)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-5-[(Z)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxamide
PubChem CID140552221
Molecular FormulaC27H21N3OS2
Molecular Weight467.62 g/mol
Exact Mass467.11
IUPAC NameN-(cyanomethyl)-5-[(Z)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxamide
SMILESN#CCNC(=O)c1ncsc1/C=C\SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21N3OS2/c28-17-18-29-26(31)25-24(32-20-30-25)16-19-33-27(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-16,19-20H,18H2,(H,29,31)/b19-16-
InChIKeyKBLDJIHBKGKEKF-MNDPQUGUSA-N
XLogP6.09
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.62
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-5-[(Z)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(cyanomethyl)-5-[(Z)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxamide (CID 140552221) is N-(cyanomethyl)-5-[(Z)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-5-[(Z)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(cyanomethyl)-5-[(Z)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxamide is N#CCNC(=O)c1ncsc1/C=C\SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(cyanomethyl)-5-[(Z)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is KBLDJIHBKGKEKF-MNDPQUGUSA-N. The full InChI is InChI=1S/C27H21N3OS2/c28-17-18-29-26(31)25-24(32-20-30-25)16-19-33-27(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-16,19-20H,18H2,(H,29,31)/b19-16-.
What are the key properties of N-(cyanomethyl)-5-[(Z)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxamide?
N-(cyanomethyl)-5-[(Z)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 467.62 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-5-[(Z)-2-tritylsulfanylethenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 140552221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).