4-chloro-N-[2-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

C25H22ClN3O3S2 — CID 23877966

IUPAC4-chloro-N-[2-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
SMILESCCOc1ccc(NC(=O)C(C)Sc2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3s2)cc1
InChIInChI=1S/C25H22ClN3O3S2/c1-3-32-20-11-8-18(9-12-20)27-23(30)15(2)33-25-29-21-13-10-19(14-22(21)34-25)28-24(31)16-4-6-17(26)7-5-16/h4-15H,3H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyFRXIPFYIYLWNBA-UHFFFAOYSA-N
MW512.06 g/mol
LogP6.72
Rot. Bonds8

About 4-chloro-N-[2-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

4-chloro-N-[2-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 23877966) has the molecular formula C25H22ClN3O3S2 and a molecular weight of 512.06 g/mol. Its IUPAC name is 4-chloro-N-[2-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
PubChem CID23877966
Molecular FormulaC25H22ClN3O3S2
Molecular Weight512.06 g/mol
Exact Mass511.08
IUPAC Name4-chloro-N-[2-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
SMILESCCOc1ccc(NC(=O)C(C)Sc2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3s2)cc1
InChIInChI=1S/C25H22ClN3O3S2/c1-3-32-20-11-8-18(9-12-20)27-23(30)15(2)33-25-29-21-13-10-19(14-22(21)34-25)28-24(31)16-4-6-17(26)7-5-16/h4-15H,3H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyFRXIPFYIYLWNBA-UHFFFAOYSA-N
XLogP6.72
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.06
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-chloro-N-[2-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide
CID 980132
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 7865333
N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide
CID 46264125
N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-4-decoxybenzamide
CID 124529818
N-(4-chlorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 3657089
2-fluoro-N-[2-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 25406755
(2S)-N-(4-acetamidophenyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
CID 8642974
4-nitro-N-[2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 40950994
(2R)-N-(4-ethoxyphenyl)-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanamide
CID 126343506
N-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
CID 5139288
3-chloro-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 3772379
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The IUPAC name of 4-chloro-N-[2-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 23877966) is 4-chloro-N-[2-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is CCOc1ccc(NC(=O)C(C)Sc2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3s2)cc1.
What is the InChIKey of 4-chloro-N-[2-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The InChIKey is FRXIPFYIYLWNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3S2/c1-3-32-20-11-8-18(9-12-20)27-23(30)15(2)33-25-29-21-13-10-19(14-22(21)34-25)28-24(31)16-4-6-17(26)7-5-16/h4-15H,3H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of 4-chloro-N-[2-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
4-chloro-N-[2-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 512.06 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 23877966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).