2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide

C21H17N3OS3 — CID 55504077

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
SMILESCc1nc(CSc2ccccc2C(=O)Nc2ccc(-c3nccs3)cc2)cs1
InChIInChI=1S/C21H17N3OS3/c1-14-23-17(12-27-14)13-28-19-5-3-2-4-18(19)20(25)24-16-8-6-15(7-9-16)21-22-10-11-26-21/h2-12H,13H2,1H3,(H,24,25)
InChIKeyAQNPYJCAJQHKBS-UHFFFAOYSA-N
MW423.59 g/mol
LogP6.12
Rot. Bonds6

About 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide

2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide (PubChem CID 55504077) has the molecular formula C21H17N3OS3 and a molecular weight of 423.59 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
PubChem CID55504077
Molecular FormulaC21H17N3OS3
Molecular Weight423.59 g/mol
Exact Mass423.05
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
SMILESCc1nc(CSc2ccccc2C(=O)Nc2ccc(-c3nccs3)cc2)cs1
InChIInChI=1S/C21H17N3OS3/c1-14-23-17(12-27-14)13-28-19-5-3-2-4-18(19)20(25)24-16-8-6-15(7-9-16)21-22-10-11-26-21/h2-12H,13H2,1H3,(H,24,25)
InChIKeyAQNPYJCAJQHKBS-UHFFFAOYSA-N
XLogP6.12
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.59
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide with MolForge

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Related Compounds

N-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 42030584
2-(cyanomethylsulfanyl)-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 9323232
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 42030648
methyl N-[4-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]carbamate
CID 55964799
N-(4-methyl-3-sulfamoylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 46519402
N-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 47140365
N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55798569
N-(1-hydroxypropan-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 78857346
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenylbutan-2-yl)benzamide
CID 51326786
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 31309321
N-[1-(3-acetamidophenyl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55581134
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide (CID 55504077) is 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide is Cc1nc(CSc2ccccc2C(=O)Nc2ccc(-c3nccs3)cc2)cs1.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide?
The InChIKey is AQNPYJCAJQHKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS3/c1-14-23-17(12-27-14)13-28-19-5-3-2-4-18(19)20(25)24-16-8-6-15(7-9-16)21-22-10-11-26-21/h2-12H,13H2,1H3,(H,24,25).
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide?
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide has a molecular weight of 423.59 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 55504077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).