N-[(1R)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide

C27H20ClN3O2S — CID 2441003

IUPACN-[(1R)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
SMILESO=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C27H20ClN3O2S/c28-21-13-7-6-12-20(21)26(33)29-22(18-9-2-1-3-10-18)16-24(32)30-27-31-25-19-11-5-4-8-17(19)14-15-23(25)34-27/h1-15,22H,16H2,(H,29,33)(H,30,31,32)/t22-/m1/s1
InChIKeyJZNRSNOEKHQFOK-JOCHJYFZSA-N
MW486.00 g/mol
LogP6.60
Rot. Bonds6

About N-[(1R)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide

N-[(1R)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide (PubChem CID 2441003) has the molecular formula C27H20ClN3O2S and a molecular weight of 486.00 g/mol. Its IUPAC name is N-[(1R)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(1R)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
PubChem CID2441003
Molecular FormulaC27H20ClN3O2S
Molecular Weight486.00 g/mol
Exact Mass485.10
IUPAC NameN-[(1R)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
SMILESO=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C27H20ClN3O2S/c28-21-13-7-6-12-20(21)26(33)29-22(18-9-2-1-3-10-18)16-24(32)30-27-31-25-19-11-5-4-8-17(19)14-15-23(25)34-27/h1-15,22H,16H2,(H,29,33)(H,30,31,32)/t22-/m1/s1
InChIKeyJZNRSNOEKHQFOK-JOCHJYFZSA-N
XLogP6.60
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.00
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-acetamido-N-benzo[e][1,3]benzothiazol-2-yl-3-phenylpropanamide
CID 8781136
N-[(1R)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 2081100
N-[3-[(4-acetyl-1,3-thiazol-2-yl)amino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 55435292
ethyl 2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55343894
2-chloro-N-[(1S)-3-oxo-1-phenyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylamino)propyl]benzamide
CID 41157074
N-[(1S)-3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 41251909
2-chloro-N-[(1S)-3-oxo-3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]-1-phenylpropyl]benzamide
CID 2079583
N-[3-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 4020241
2-chloro-N-[(1S)-3-oxo-1-phenyl-3-(pyridin-2-ylamino)propyl]benzamide
CID 25332382
N-[(1S)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]benzamide
CID 8881883
N-benzo[e][1,3]benzothiazol-2-ylbenzamide
CID 2120985
2-chloro-N-[(1R)-3-oxo-1-phenyl-3-[(4-phenyl-1,3-thiazol-5-yl)amino]propyl]benzamide
CID 52501029

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide?
The IUPAC name of N-[(1R)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide (CID 2441003) is N-[(1R)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide.
What is the SMILES notation for N-[(1R)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide?
The canonical SMILES for N-[(1R)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide is O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1nc2c(ccc3ccccc32)s1.
What is the InChIKey of N-[(1R)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide?
The InChIKey is JZNRSNOEKHQFOK-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H20ClN3O2S/c28-21-13-7-6-12-20(21)26(33)29-22(18-9-2-1-3-10-18)16-24(32)30-27-31-25-19-11-5-4-8-17(19)14-15-23(25)34-27/h1-15,22H,16H2,(H,29,33)(H,30,31,32)/t22-/m1/s1.
What are the key properties of N-[(1R)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide?
N-[(1R)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide has a molecular weight of 486.00 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide is sourced from PubChem (CID 2441003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).