4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide

C21H17N3OS — CID 123563775

IUPAC4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
SMILESCc1cc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)ccc1N
InChIInChI=1S/C21H17N3OS/c1-13-12-14(10-11-16(13)22)20(25)23-17-7-3-2-6-15(17)21-24-18-8-4-5-9-19(18)26-21/h2-12H,22H2,1H3,(H,23,25)
InChIKeyXOHKNKZLIMVSLT-UHFFFAOYSA-N
MW359.45 g/mol
LogP5.11
Rot. Bonds3

About 4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide

4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide (PubChem CID 123563775) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
PubChem CID123563775
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
SMILESCc1cc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)ccc1N
InChIInChI=1S/C21H17N3OS/c1-13-12-14(10-11-16(13)22)20(25)23-17-7-3-2-6-15(17)21-24-18-8-4-5-9-19(18)26-21/h2-12H,22H2,1H3,(H,23,25)
InChIKeyXOHKNKZLIMVSLT-UHFFFAOYSA-N
XLogP5.11
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.45
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 3839053
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide
CID 2067806
4-acetamido-N-[2-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 26181585
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-yloxybenzamide
CID 2067664
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 45029639
4-amino-N-[4-[(4-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 5068021
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(trifluoromethoxy)benzamide
CID 16549827
N-[2-(1,3-benzothiazol-2-yl)phenyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 26181584
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-chloro-3-(dimethylsulfamoyl)benzamide
CID 2489345
(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]propanamide
CID 25125097
N-[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]-4-methylbenzamide
CID 170058376
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methylpropoxy)benzamide
CID 4502426

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide?
The IUPAC name of 4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide (CID 123563775) is 4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide.
What is the SMILES notation for 4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide?
The canonical SMILES for 4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide is Cc1cc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)ccc1N.
What is the InChIKey of 4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide?
The InChIKey is XOHKNKZLIMVSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS/c1-13-12-14(10-11-16(13)22)20(25)23-17-7-3-2-6-15(17)21-24-18-8-4-5-9-19(18)26-21/h2-12H,22H2,1H3,(H,23,25).
What are the key properties of 4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide?
4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide has a molecular weight of 359.45 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide is sourced from PubChem (CID 123563775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).