6-chloro-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-amine

C23H20ClN5S — CID 108778922

IUPAC6-chloro-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-amine
SMILESCc1cc(C)c2nc(-n3nc(C)cc3Nc3nc4ccc(Cl)cc4s3)cc(C)c2c1
InChIInChI=1S/C23H20ClN5S/c1-12-7-14(3)22-17(8-12)13(2)9-20(26-22)29-21(10-15(4)28-29)27-23-25-18-6-5-16(24)11-19(18)30-23/h5-11H,1-4H3,(H,25,27)
InChIKeyYLYHYTAGNFBDBM-UHFFFAOYSA-N
MW433.97 g/mol
LogP6.66
Rot. Bonds3

About 6-chloro-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-amine

6-chloro-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-amine (PubChem CID 108778922) has the molecular formula C23H20ClN5S and a molecular weight of 433.97 g/mol. Its IUPAC name is 6-chloro-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-amine
PubChem CID108778922
Molecular FormulaC23H20ClN5S
Molecular Weight433.97 g/mol
Exact Mass433.11
IUPAC Name6-chloro-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-amine
SMILESCc1cc(C)c2nc(-n3nc(C)cc3Nc3nc4ccc(Cl)cc4s3)cc(C)c2c1
InChIInChI=1S/C23H20ClN5S/c1-12-7-14(3)22-17(8-12)13(2)9-20(26-22)29-21(10-15(4)28-29)27-23-25-18-6-5-16(24)11-19(18)30-23/h5-11H,1-4H3,(H,25,27)
InChIKeyYLYHYTAGNFBDBM-UHFFFAOYSA-N
XLogP6.66
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.97
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]-5-propan-2-yl-1,3-benzoxazol-2-amine
CID 108778919
4-(5-chloro-2-methoxyphenyl)-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]-4-oxobutanamide
CID 108746925
ethyl 5-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108779076
N-(5-bromo-2-methylphenyl)-6-chloro-1,3-benzothiazol-2-amine
CID 53414874
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]benzamide
CID 108746898
6-chloro-N-(2-fluoro-5-methylphenyl)-1,3-benzothiazol-2-amine
CID 79528338
2-methylpropyl N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]carbamate
CID 108746882
6-chloro-N-(4-chlorophenyl)-1,3-benzothiazol-2-amine
CID 5044430
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine
CID 16814104
6-chloro-N-methyl-1,3-benzothiazol-2-amine
CID 10774358
1-tert-butyl-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 108769084
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)acetamide
CID 39764740

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-chloro-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-amine (CID 108778922) is 6-chloro-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-chloro-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-chloro-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-amine is Cc1cc(C)c2nc(-n3nc(C)cc3Nc3nc4ccc(Cl)cc4s3)cc(C)c2c1.
What is the InChIKey of 6-chloro-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-amine?
The InChIKey is YLYHYTAGNFBDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5S/c1-12-7-14(3)22-17(8-12)13(2)9-20(26-22)29-21(10-15(4)28-29)27-23-25-18-6-5-16(24)11-19(18)30-23/h5-11H,1-4H3,(H,25,27).
What are the key properties of 6-chloro-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-amine?
6-chloro-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-amine has a molecular weight of 433.97 g/mol, XLogP of 6.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-methyl-2-(4,6,8-trimethylquinolin-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 108778922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).