N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide

C29H25N3O3S4 — CID 21171263

IUPACN-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
SMILESCc1ccc(-c2nc(NC(=O)C(Sc3ccc(NS(=O)(=O)c4cccs4)cc3)c3ccccc3)sc2C)cc1
InChIInChI=1S/C29H25N3O3S4/c1-19-10-12-21(13-11-19)26-20(2)37-29(30-26)31-28(33)27(22-7-4-3-5-8-22)38-24-16-14-23(15-17-24)32-39(34,35)25-9-6-18-36-25/h3-18,27,32H,1-2H3,(H,30,31,33)
InChIKeyIEBMLACJOXSATM-UHFFFAOYSA-N
MW591.81 g/mol
LogP7.76
Rot. Bonds9

About N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide

N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide (PubChem CID 21171263) has the molecular formula C29H25N3O3S4 and a molecular weight of 591.81 g/mol. Its IUPAC name is N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
PubChem CID21171263
Molecular FormulaC29H25N3O3S4
Molecular Weight591.81 g/mol
Exact Mass591.08
IUPAC NameN-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
SMILESCc1ccc(-c2nc(NC(=O)C(Sc3ccc(NS(=O)(=O)c4cccs4)cc3)c3ccccc3)sc2C)cc1
InChIInChI=1S/C29H25N3O3S4/c1-19-10-12-21(13-11-19)26-20(2)37-29(30-26)31-28(33)27(22-7-4-3-5-8-22)38-24-16-14-23(15-17-24)32-39(34,35)25-9-6-18-36-25/h3-18,27,32H,1-2H3,(H,30,31,33)
InChIKeyIEBMLACJOXSATM-UHFFFAOYSA-N
XLogP7.76
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.81
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 21169676
(E)-4-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19713279
N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 21168191
N-(4-phenoxyphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 21170659
N-(2-ethyl-6-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 21167652
4-methyl-N-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18900568
N-(4-butoxyphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 21169729
2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide
CID 23098993
N-[(Z)-1-(2-methoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22192097
6-[[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 19713170
4-methoxy-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18899705
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191395

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide?
The IUPAC name of N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide (CID 21171263) is N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide.
What is the SMILES notation for N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide?
The canonical SMILES for N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide is Cc1ccc(-c2nc(NC(=O)C(Sc3ccc(NS(=O)(=O)c4cccs4)cc3)c3ccccc3)sc2C)cc1.
What is the InChIKey of N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide?
The InChIKey is IEBMLACJOXSATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3S4/c1-19-10-12-21(13-11-19)26-20(2)37-29(30-26)31-28(33)27(22-7-4-3-5-8-22)38-24-16-14-23(15-17-24)32-39(34,35)25-9-6-18-36-25/h3-18,27,32H,1-2H3,(H,30,31,33).
What are the key properties of N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide?
N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide has a molecular weight of 591.81 g/mol, XLogP of 7.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 21171263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).