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

C22H19N3O2S — CID 155811605

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-methoxyanilino)acetamide
SMILESCOc1ccc(NCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C22H19N3O2S/c1-27-18-12-10-16(11-13-18)23-14-21(26)24-17-8-6-15(7-9-17)22-25-19-4-2-3-5-20(19)28-22/h2-13,23H,14H2,1H3,(H,24,26)
InChIKeyJVWKGLPGGMVLLJ-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.02
Rot. Bonds6

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

N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-methoxyanilino)acetamide (PubChem CID 155811605) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-methoxyanilino)acetamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-methoxyanilino)acetamide
PubChem CID155811605
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-methoxyanilino)acetamide
SMILESCOc1ccc(NCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C22H19N3O2S/c1-27-18-12-10-16(11-13-18)23-14-21(26)24-17-8-6-15(7-9-17)22-25-19-4-2-3-5-20(19)28-22/h2-13,23H,14H2,1H3,(H,24,26)
InChIKeyJVWKGLPGGMVLLJ-UHFFFAOYSA-N
XLogP5.02
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-methoxyanilino)acetamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-methoxyanilino)acetamide (CID 155811605) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-methoxyanilino)acetamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-methoxyanilino)acetamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-methoxyanilino)acetamide is COc1ccc(NCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-methoxyanilino)acetamide?
The InChIKey is JVWKGLPGGMVLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-27-18-12-10-16(11-13-18)23-14-21(26)24-17-8-6-15(7-9-17)22-25-19-4-2-3-5-20(19)28-22/h2-13,23H,14H2,1H3,(H,24,26).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-methoxyanilino)acetamide?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-methoxyanilino)acetamide has a molecular weight of 389.48 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-methoxyanilino)acetamide is sourced from PubChem (CID 155811605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).