N-(6-chloro-1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide

C22H14ClN3OS2 — CID 4167956

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3nc4ccc(Cl)cc4s3)c3ccccc3n2)s1
InChIInChI=1S/C22H14ClN3OS2/c1-12-6-9-19(28-12)18-11-15(14-4-2-3-5-16(14)24-18)21(27)26-22-25-17-8-7-13(23)10-20(17)29-22/h2-11H,1H3,(H,25,26,27)
InChIKeyRNJOXADEQSQCSB-UHFFFAOYSA-N
MW435.96 g/mol
LogP6.79
Rot. Bonds3

About N-(6-chloro-1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide

N-(6-chloro-1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide (PubChem CID 4167956) has the molecular formula C22H14ClN3OS2 and a molecular weight of 435.96 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
PubChem CID4167956
Molecular FormulaC22H14ClN3OS2
Molecular Weight435.96 g/mol
Exact Mass435.03
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3nc4ccc(Cl)cc4s3)c3ccccc3n2)s1
InChIInChI=1S/C22H14ClN3OS2/c1-12-6-9-19(28-12)18-11-15(14-4-2-3-5-16(14)24-18)21(27)26-22-25-17-8-7-13(23)10-20(17)29-22/h2-11H,1H3,(H,25,26,27)
InChIKeyRNJOXADEQSQCSB-UHFFFAOYSA-N
XLogP6.79
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.96
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide
CID 4181016
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
2-(2,4-dichlorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
CID 5176488
2-(5-methylthiophen-2-yl)-N-naphthalen-1-ylquinoline-4-carboxamide
CID 4137703
N-(3-methylphenyl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
CID 1009474
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylquinoline-4-carboxamide
CID 3252476
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-methylquinoline-4-carboxamide
CID 51336725
2-(5-methylthiophen-2-yl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
CID 3275160
2-(4-chlorophenyl)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide
CID 2378725
2-(5-methylthiophen-2-yl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 3400866
2-(5-methylthiophen-2-yl)quinoline-4-carbonyl chloride
CID 46779249
2-(5-methylthiophen-2-yl)-N-(1,2,4-triazol-4-yl)quinoline-4-carboxamide
CID 19685073

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide (CID 4167956) is N-(6-chloro-1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide is Cc1ccc(-c2cc(C(=O)Nc3nc4ccc(Cl)cc4s3)c3ccccc3n2)s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide?
The InChIKey is RNJOXADEQSQCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3OS2/c1-12-6-9-19(28-12)18-11-15(14-4-2-3-5-16(14)24-18)21(27)26-22-25-17-8-7-13(23)10-20(17)29-22/h2-11H,1H3,(H,25,26,27).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide has a molecular weight of 435.96 g/mol, XLogP of 6.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 4167956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).