2-(3-acetamidophenyl)sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide

C20H17Cl2N3O2S2 — CID 18898990

IUPAC2-(3-acetamidophenyl)sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
SMILESCC(=O)Nc1cccc(SC(C)C(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1
InChIInChI=1S/C20H17Cl2N3O2S2/c1-11(29-15-5-3-4-14(9-15)23-12(2)26)19(27)25-20-24-18(10-28-20)13-6-7-16(21)17(22)8-13/h3-11H,1-2H3,(H,23,26)(H,24,25,27)
InChIKeyBAYKCBCZIRGOJI-UHFFFAOYSA-N
MW466.42 g/mol
LogP6.19
Rot. Bonds6

About 2-(3-acetamidophenyl)sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide

2-(3-acetamidophenyl)sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 18898990) has the molecular formula C20H17Cl2N3O2S2 and a molecular weight of 466.42 g/mol. Its IUPAC name is 2-(3-acetamidophenyl)sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-(3-acetamidophenyl)sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID18898990
Molecular FormulaC20H17Cl2N3O2S2
Molecular Weight466.42 g/mol
Exact Mass465.01
IUPAC Name2-(3-acetamidophenyl)sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
SMILESCC(=O)Nc1cccc(SC(C)C(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1
InChIInChI=1S/C20H17Cl2N3O2S2/c1-11(29-15-5-3-4-14(9-15)23-12(2)26)19(27)25-20-24-18(10-28-20)13-6-7-16(21)17(22)8-13/h3-11H,1-2H3,(H,23,26)(H,24,25,27)
InChIKeyBAYKCBCZIRGOJI-UHFFFAOYSA-N
XLogP6.19
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.42
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895042
2-(3-acetamidophenyl)sulfanyl-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 18898999
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-methylphenyl)sulfanylpropanamide
CID 23772582
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19315963
N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19302431
N-[(Z)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19303295
N-[3-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18900715
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide
CID 18899361
4-fluoro-N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18899785
2-(3-acetamidophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 18900946
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 21170325
4-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18895413

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamidophenyl)sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 2-(3-acetamidophenyl)sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide (CID 18898990) is 2-(3-acetamidophenyl)sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 2-(3-acetamidophenyl)sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 2-(3-acetamidophenyl)sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide is CC(=O)Nc1cccc(SC(C)C(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1.
What is the InChIKey of 2-(3-acetamidophenyl)sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is BAYKCBCZIRGOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2S2/c1-11(29-15-5-3-4-14(9-15)23-12(2)26)19(27)25-20-24-18(10-28-20)13-6-7-16(21)17(22)8-13/h3-11H,1-2H3,(H,23,26)(H,24,25,27).
What are the key properties of 2-(3-acetamidophenyl)sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide?
2-(3-acetamidophenyl)sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 466.42 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamidophenyl)sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 18898990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).