[4-amino-3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-5-yl]-(4-chlorophenyl)methanone

C23H15ClN4OS — CID 2441044

IUPAC[4-amino-3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-5-yl]-(4-chlorophenyl)methanone
SMILESNc1c(-c2nc3ccccc3s2)nn(-c2ccccc2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H15ClN4OS/c24-15-12-10-14(11-13-15)22(29)21-19(25)20(27-28(21)16-6-2-1-3-7-16)23-26-17-8-4-5-9-18(17)30-23/h1-13H,25H2
InChIKeyRGMCNZAZFSMALJ-UHFFFAOYSA-N
MW430.92 g/mol
LogP5.62
Rot. Bonds4

About [4-amino-3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-5-yl]-(4-chlorophenyl)methanone

[4-amino-3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-5-yl]-(4-chlorophenyl)methanone (PubChem CID 2441044) has the molecular formula C23H15ClN4OS and a molecular weight of 430.92 g/mol. Its IUPAC name is [4-amino-3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-5-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-5-yl]-(4-chlorophenyl)methanone
PubChem CID2441044
Molecular FormulaC23H15ClN4OS
Molecular Weight430.92 g/mol
Exact Mass430.07
IUPAC Name[4-amino-3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-5-yl]-(4-chlorophenyl)methanone
SMILESNc1c(-c2nc3ccccc3s2)nn(-c2ccccc2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H15ClN4OS/c24-15-12-10-14(11-13-15)22(29)21-19(25)20(27-28(21)16-6-2-1-3-7-16)23-26-17-8-4-5-9-18(17)30-23/h1-13H,25H2
InChIKeyRGMCNZAZFSMALJ-UHFFFAOYSA-N
XLogP5.62
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.92
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-chlorophenyl)-(2-phenylindazol-3-yl)methanone
CID 71481537
[3-amino-5-anilino-4-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-chlorophenyl)methanone
CID 155816907
5-(1,3-benzothiazol-2-yl)-3-N,3-N-dimethyl-1-phenylpyrazole-3,4-diamine
CID 100964779
4-(1,3-benzothiazol-2-yl)benzamide
CID 28689293
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-chlorobenzamide
CID 3120632
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chlorobenzamide
CID 4283027
5-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)triazol-4-amine
CID 27245430
5-amino-2-anilino-6-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164576092
3-amino-4-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-1-thione
CID 2414374
1-(1,3-benzothiazol-2-yl)-6-chloro-2-phenylimidazo[2,1-b][1,3]benzothiazole
CID 134843312
1-[4-(1,3-benzothiazol-2-yl)phenyl]ethanone
CID 11821106
1-(3-amino-4-chlorophenyl)-2-(1,3-benzothiazol-2-yl)ethanone
CID 116552292

Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-5-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [4-amino-3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-5-yl]-(4-chlorophenyl)methanone (CID 2441044) is [4-amino-3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-5-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [4-amino-3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-5-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [4-amino-3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-5-yl]-(4-chlorophenyl)methanone is Nc1c(-c2nc3ccccc3s2)nn(-c2ccccc2)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-amino-3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-5-yl]-(4-chlorophenyl)methanone?
The InChIKey is RGMCNZAZFSMALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN4OS/c24-15-12-10-14(11-13-15)22(29)21-19(25)20(27-28(21)16-6-2-1-3-7-16)23-26-17-8-4-5-9-18(17)30-23/h1-13H,25H2.
What are the key properties of [4-amino-3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-5-yl]-(4-chlorophenyl)methanone?
[4-amino-3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-5-yl]-(4-chlorophenyl)methanone has a molecular weight of 430.92 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-5-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 2441044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).