2-(1,3-benzothiazol-6-yl)-4-(3-methoxyanilino)quinoline-3,6-dicarboxamide

C25H19N5O3S — CID 69429525

IUPAC2-(1,3-benzothiazol-6-yl)-4-(3-methoxyanilino)quinoline-3,6-dicarboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)c(-c3ccc4ncsc4c3)nc3ccc(C(N)=O)cc23)c1
InChIInChI=1S/C25H19N5O3S/c1-33-16-4-2-3-15(11-16)29-23-17-9-14(24(26)31)6-7-18(17)30-22(21(23)25(27)32)13-5-8-19-20(10-13)34-12-28-19/h2-12H,1H3,(H2,26,31)(H2,27,32)(H,29,30)
InChIKeyJWKHBLWFVGLLQC-UHFFFAOYSA-N
MW469.53 g/mol
LogP4.46
Rot. Bonds6

About 2-(1,3-benzothiazol-6-yl)-4-(3-methoxyanilino)quinoline-3,6-dicarboxamide

2-(1,3-benzothiazol-6-yl)-4-(3-methoxyanilino)quinoline-3,6-dicarboxamide (PubChem CID 69429525) has the molecular formula C25H19N5O3S and a molecular weight of 469.53 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-6-yl)-4-(3-methoxyanilino)quinoline-3,6-dicarboxamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-6-yl)-4-(3-methoxyanilino)quinoline-3,6-dicarboxamide
PubChem CID69429525
Molecular FormulaC25H19N5O3S
Molecular Weight469.53 g/mol
Exact Mass469.12
IUPAC Name2-(1,3-benzothiazol-6-yl)-4-(3-methoxyanilino)quinoline-3,6-dicarboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)c(-c3ccc4ncsc4c3)nc3ccc(C(N)=O)cc23)c1
InChIInChI=1S/C25H19N5O3S/c1-33-16-4-2-3-15(11-16)29-23-17-9-14(24(26)31)6-7-18(17)30-22(21(23)25(27)32)13-5-8-19-20(10-13)34-12-28-19/h2-12H,1H3,(H2,26,31)(H2,27,32)(H,29,30)
InChIKeyJWKHBLWFVGLLQC-UHFFFAOYSA-N
XLogP4.46
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-methoxyanilino)-2-(3-methoxyphenyl)quinoline-3,6-dicarboxamide
CID 69431335
6-(4-methoxyphenyl)-1,3-benzothiazole
CID 91124365
4-(3-methoxyanilino)-6-N-(6-methoxy-3-pyridinyl)quinoline-3,6-dicarboxamide
CID 11374151
methyl 4-(3-methoxyanilino)-2-methylquinoline-6-carboxylate
CID 730949
N-(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)-1,3-benzothiazol-6-amine
CID 71273583
4-(3-methoxyanilino)-7-methyl-6-methylsulfonylquinoline-3-carboxamide
CID 11269155
6-methoxy-1,3-benzothiazole;toluene
CID 70544898
3-[[3-carbamoyl-7-(2-methoxyphenyl)quinolin-4-yl]amino]benzoic acid
CID 57334340
4-ethoxy-N,2-bis(3-methoxyphenyl)quinoline-6-carboxamide
CID 46318881
N-[4-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]benzamide
CID 3265729
3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193145
methyl 3-(1,3-benzothiazole-6-carbonylamino)benzoate
CID 4797242

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-6-yl)-4-(3-methoxyanilino)quinoline-3,6-dicarboxamide?
The IUPAC name of 2-(1,3-benzothiazol-6-yl)-4-(3-methoxyanilino)quinoline-3,6-dicarboxamide (CID 69429525) is 2-(1,3-benzothiazol-6-yl)-4-(3-methoxyanilino)quinoline-3,6-dicarboxamide.
What is the SMILES notation for 2-(1,3-benzothiazol-6-yl)-4-(3-methoxyanilino)quinoline-3,6-dicarboxamide?
The canonical SMILES for 2-(1,3-benzothiazol-6-yl)-4-(3-methoxyanilino)quinoline-3,6-dicarboxamide is COc1cccc(Nc2c(C(N)=O)c(-c3ccc4ncsc4c3)nc3ccc(C(N)=O)cc23)c1.
What is the InChIKey of 2-(1,3-benzothiazol-6-yl)-4-(3-methoxyanilino)quinoline-3,6-dicarboxamide?
The InChIKey is JWKHBLWFVGLLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O3S/c1-33-16-4-2-3-15(11-16)29-23-17-9-14(24(26)31)6-7-18(17)30-22(21(23)25(27)32)13-5-8-19-20(10-13)34-12-28-19/h2-12H,1H3,(H2,26,31)(H2,27,32)(H,29,30).
What are the key properties of 2-(1,3-benzothiazol-6-yl)-4-(3-methoxyanilino)quinoline-3,6-dicarboxamide?
2-(1,3-benzothiazol-6-yl)-4-(3-methoxyanilino)quinoline-3,6-dicarboxamide has a molecular weight of 469.53 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-6-yl)-4-(3-methoxyanilino)quinoline-3,6-dicarboxamide is sourced from PubChem (CID 69429525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).