N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chloroanilino)acetamide

C21H16ClN3OS — CID 155808484

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chloroanilino)acetamide
SMILESO=C(CNc1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H16ClN3OS/c22-15-7-11-16(12-8-15)23-13-20(26)24-17-9-5-14(6-10-17)21-25-18-3-1-2-4-19(18)27-21/h1-12,23H,13H2,(H,24,26)
InChIKeyGEOIPJJPOXRWSN-UHFFFAOYSA-N
MW393.90 g/mol
LogP5.67
Rot. Bonds5

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chloroanilino)acetamide

N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chloroanilino)acetamide (PubChem CID 155808484) has the molecular formula C21H16ClN3OS and a molecular weight of 393.90 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chloroanilino)acetamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chloroanilino)acetamide
PubChem CID155808484
Molecular FormulaC21H16ClN3OS
Molecular Weight393.90 g/mol
Exact Mass393.07
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chloroanilino)acetamide
SMILESO=C(CNc1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H16ClN3OS/c22-15-7-11-16(12-8-15)23-13-20(26)24-17-9-5-14(6-10-17)21-25-18-3-1-2-4-19(18)27-21/h1-12,23H,13H2,(H,24,26)
InChIKeyGEOIPJJPOXRWSN-UHFFFAOYSA-N
XLogP5.67
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.90
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chloroanilino)acetamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chloroanilino)acetamide (CID 155808484) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chloroanilino)acetamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chloroanilino)acetamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chloroanilino)acetamide is O=C(CNc1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chloroanilino)acetamide?
The InChIKey is GEOIPJJPOXRWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3OS/c22-15-7-11-16(12-8-15)23-13-20(26)24-17-9-5-14(6-10-17)21-25-18-3-1-2-4-19(18)27-21/h1-12,23H,13H2,(H,24,26).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chloroanilino)acetamide?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chloroanilino)acetamide has a molecular weight of 393.90 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chloroanilino)acetamide is sourced from PubChem (CID 155808484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).