3-chloro-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

C32H26ClN3O2S2 — CID 18899993

IUPAC3-chloro-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
SMILESCc1ccc(-c2nc(NC(=O)C(Sc3cccc(NC(=O)c4cccc(Cl)c4)c3)c3ccccc3)sc2C)cc1
InChIInChI=1S/C32H26ClN3O2S2/c1-20-14-16-22(17-15-20)28-21(2)39-32(35-28)36-31(38)29(23-8-4-3-5-9-23)40-27-13-7-12-26(19-27)34-30(37)24-10-6-11-25(33)18-24/h3-19,29H,1-2H3,(H,34,37)(H,35,36,38)
InChIKeyRSKGAAISLDXMFZ-UHFFFAOYSA-N
MW584.17 g/mol
LogP8.80
Rot. Bonds8

About 3-chloro-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

3-chloro-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 18899993) has the molecular formula C32H26ClN3O2S2 and a molecular weight of 584.17 g/mol. Its IUPAC name is 3-chloro-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
PubChem CID18899993
Molecular FormulaC32H26ClN3O2S2
Molecular Weight584.17 g/mol
Exact Mass583.12
IUPAC Name3-chloro-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
SMILESCc1ccc(-c2nc(NC(=O)C(Sc3cccc(NC(=O)c4cccc(Cl)c4)c3)c3ccccc3)sc2C)cc1
InChIInChI=1S/C32H26ClN3O2S2/c1-20-14-16-22(17-15-20)28-21(2)39-32(35-28)36-31(38)29(23-8-4-3-5-9-23)40-27-13-7-12-26(19-27)34-30(37)24-10-6-11-25(33)18-24/h3-19,29H,1-2H3,(H,34,37)(H,35,36,38)
InChIKeyRSKGAAISLDXMFZ-UHFFFAOYSA-N
XLogP8.80
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.17
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18900568
4-methoxy-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18899705
3-chloro-N-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18899975
N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[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 19302570
3-chloro-N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904910
(E)-4-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18895396
N-[(Z)-1-(3-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 22191449
3-chloro-N-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904908
N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[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 19302930
N-[(Z)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19303794
3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18912907
N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19298515

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The IUPAC name of 3-chloro-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 18899993) is 3-chloro-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is Cc1ccc(-c2nc(NC(=O)C(Sc3cccc(NC(=O)c4cccc(Cl)c4)c3)c3ccccc3)sc2C)cc1.
What is the InChIKey of 3-chloro-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The InChIKey is RSKGAAISLDXMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClN3O2S2/c1-20-14-16-22(17-15-20)28-21(2)39-32(35-28)36-31(38)29(23-8-4-3-5-9-23)40-27-13-7-12-26(19-27)34-30(37)24-10-6-11-25(33)18-24/h3-19,29H,1-2H3,(H,34,37)(H,35,36,38).
What are the key properties of 3-chloro-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
3-chloro-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 584.17 g/mol, XLogP of 8.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18899993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).