[2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate

C30H21N3O3S — CID 23943581

IUPAC[2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2cccc3cccc(-c4nc5ccccc5s4)c23)c2ccccc2n1
InChIInChI=1S/C30H21N3O3S/c1-18-16-25(20-10-2-3-13-23(20)31-18)32-27(34)17-36-30(35)22-12-7-9-19-8-6-11-21(28(19)22)29-33-24-14-4-5-15-26(24)37-29/h2-16H,17H2,1H3,(H,31,32,34)
InChIKeyNDTDGBZUGYGGKF-UHFFFAOYSA-N
MW503.58 g/mol
LogP6.77
Rot. Bonds5

About [2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate

[2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate (PubChem CID 23943581) has the molecular formula C30H21N3O3S and a molecular weight of 503.58 g/mol. Its IUPAC name is [2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate
PubChem CID23943581
Molecular FormulaC30H21N3O3S
Molecular Weight503.58 g/mol
Exact Mass503.13
IUPAC Name[2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2cccc3cccc(-c4nc5ccccc5s4)c23)c2ccccc2n1
InChIInChI=1S/C30H21N3O3S/c1-18-16-25(20-10-2-3-13-23(20)31-18)32-27(34)17-36-30(35)22-12-7-9-19-8-6-11-21(28(19)22)29-33-24-14-4-5-15-26(24)37-29/h2-16H,17H2,1H3,(H,31,32,34)
InChIKeyNDTDGBZUGYGGKF-UHFFFAOYSA-N
XLogP6.77
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate with MolForge

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Related Compounds

[2-(2-ethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 7842327
[2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate
CID 25049247
[2-oxo-2-(2-phenoxyanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 3521063
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 8820940
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 7648710
2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581641
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23904875
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2109220
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2364822
4-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxybutanoylamino]benzoic acid
CID 23774105
3-[[2-(2-methylquinoline-4-carbonyl)oxyacetyl]amino]benzoic acid
CID 23913779
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-(2-methylphenoxy)acetamide
CID 1396043

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate?
The IUPAC name of [2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate (CID 23943581) is [2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate.
What is the SMILES notation for [2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate?
The canonical SMILES for [2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate is Cc1cc(NC(=O)COC(=O)c2cccc3cccc(-c4nc5ccccc5s4)c23)c2ccccc2n1.
What is the InChIKey of [2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate?
The InChIKey is NDTDGBZUGYGGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O3S/c1-18-16-25(20-10-2-3-13-23(20)31-18)32-27(34)17-36-30(35)22-12-7-9-19-8-6-11-21(28(19)22)29-33-24-14-4-5-15-26(24)37-29/h2-16H,17H2,1H3,(H,31,32,34).
What are the key properties of [2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate?
[2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate has a molecular weight of 503.58 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate is sourced from PubChem (CID 23943581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).