2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-chloro-N-propylbenzamide

C20H20ClN3O2S2 — CID 55896242

IUPAC2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-chloro-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(Cl)cc1NC(=O)CSCc1nc2ccccc2s1
InChIInChI=1S/C20H20ClN3O2S2/c1-2-9-22-20(26)14-8-7-13(21)10-16(14)23-18(25)11-27-12-19-24-15-5-3-4-6-17(15)28-19/h3-8,10H,2,9,11-12H2,1H3,(H,22,26)(H,23,25)
InChIKeyHONVFJBMZZJKAS-UHFFFAOYSA-N
MW433.99 g/mol
LogP4.96
Rot. Bonds8

About 2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-chloro-N-propylbenzamide

2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-chloro-N-propylbenzamide (PubChem CID 55896242) has the molecular formula C20H20ClN3O2S2 and a molecular weight of 433.99 g/mol. Its IUPAC name is 2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-chloro-N-propylbenzamide.

Molecular Properties

Compound Name2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-chloro-N-propylbenzamide
PubChem CID55896242
Molecular FormulaC20H20ClN3O2S2
Molecular Weight433.99 g/mol
Exact Mass433.07
IUPAC Name2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-chloro-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(Cl)cc1NC(=O)CSCc1nc2ccccc2s1
InChIInChI=1S/C20H20ClN3O2S2/c1-2-9-22-20(26)14-8-7-13(21)10-16(14)23-18(25)11-27-12-19-24-15-5-3-4-6-17(15)28-19/h3-8,10H,2,9,11-12H2,1H3,(H,22,26)(H,23,25)
InChIKeyHONVFJBMZZJKAS-UHFFFAOYSA-N
XLogP4.96
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.99
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-chloro-2-(dimethylamino)phenyl]acetamide
CID 55763157
N-[3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide
CID 55708084
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide
CID 38810609
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbenzamide
CID 2235778
4-chloro-2-[[2-(2-methoxyethylamino)acetyl]amino]-N-propylbenzamide
CID 119712122
4-chloro-N-propyl-2-[(2-pyrimidin-5-ylacetyl)amino]benzamide
CID 139006181
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3-chloro-2-morpholin-4-ylphenyl)acetamide
CID 24603904
N-[3-(1,3-benzothiazol-2-yl)propyl]-5-chloro-2-hydroxybenzamide
CID 43069942
4-chloro-2-[3-[(4-chlorobenzoyl)amino]propanoylamino]-N-propylbenzamide
CID 51121398
2-(4-aminobutanoylamino)-4-chloro-N-propylbenzamide;hydrochloride
CID 119283149
4-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N-(2-methylbutan-2-yl)benzamide
CID 55890681
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 8883135

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-chloro-N-propylbenzamide?
The IUPAC name of 2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-chloro-N-propylbenzamide (CID 55896242) is 2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-chloro-N-propylbenzamide.
What is the SMILES notation for 2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-chloro-N-propylbenzamide?
The canonical SMILES for 2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-chloro-N-propylbenzamide is CCCNC(=O)c1ccc(Cl)cc1NC(=O)CSCc1nc2ccccc2s1.
What is the InChIKey of 2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-chloro-N-propylbenzamide?
The InChIKey is HONVFJBMZZJKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S2/c1-2-9-22-20(26)14-8-7-13(21)10-16(14)23-18(25)11-27-12-19-24-15-5-3-4-6-17(15)28-19/h3-8,10H,2,9,11-12H2,1H3,(H,22,26)(H,23,25).
What are the key properties of 2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-chloro-N-propylbenzamide?
2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-chloro-N-propylbenzamide has a molecular weight of 433.99 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-chloro-N-propylbenzamide is sourced from PubChem (CID 55896242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).