N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide

C26H21Cl2N3O2S2 — CID 18900429

IUPACN-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3nc(-c4ccc(Cl)cc4Cl)cs3)c2)c1
InChIInChI=1S/C26H21Cl2N3O2S2/c1-15-5-3-6-17(11-15)25(33)29-19-7-4-8-20(13-19)35-16(2)24(32)31-26-30-23(14-34-26)21-10-9-18(27)12-22(21)28/h3-14,16H,1-2H3,(H,29,33)(H,30,31,32)
InChIKeyASXCRJBGWFQCLS-UHFFFAOYSA-N
MW542.51 g/mol
LogP7.80
Rot. Bonds7

About N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide

N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide (PubChem CID 18900429) has the molecular formula C26H21Cl2N3O2S2 and a molecular weight of 542.51 g/mol. Its IUPAC name is N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
PubChem CID18900429
Molecular FormulaC26H21Cl2N3O2S2
Molecular Weight542.51 g/mol
Exact Mass541.05
IUPAC NameN-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3nc(-c4ccc(Cl)cc4Cl)cs3)c2)c1
InChIInChI=1S/C26H21Cl2N3O2S2/c1-15-5-3-6-17(11-15)25(33)29-19-7-4-8-20(13-19)35-16(2)24(32)31-26-30-23(14-34-26)21-10-9-18(27)12-22(21)28/h3-14,16H,1-2H3,(H,29,33)(H,30,31,32)
InChIKeyASXCRJBGWFQCLS-UHFFFAOYSA-N
XLogP7.80
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.51
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18899997
3-chloro-N-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18899936
N-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18899619
N-[3-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18900356
N-[(E)-3-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19302574
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19316074
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide
CID 18899361
2,3,4,5-tetrachloro-6-[[4-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 19713067
3-methoxy-N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18899575
2-(3-acetamidophenyl)sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 18898990
N-[3-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18900715
4-fluoro-N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18899785

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide?
The IUPAC name of N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide (CID 18900429) is N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide?
The canonical SMILES for N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3nc(-c4ccc(Cl)cc4Cl)cs3)c2)c1.
What is the InChIKey of N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide?
The InChIKey is ASXCRJBGWFQCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O2S2/c1-15-5-3-6-17(11-15)25(33)29-19-7-4-8-20(13-19)35-16(2)24(32)31-26-30-23(14-34-26)21-10-9-18(27)12-22(21)28/h3-14,16H,1-2H3,(H,29,33)(H,30,31,32).
What are the key properties of N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide?
N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide has a molecular weight of 542.51 g/mol, XLogP of 7.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide is sourced from PubChem (CID 18900429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).