[3-[(1,3-benzothiazole-5-carbonylamino)methyl]-7-chloro-4-oxo-1-phenylquinolin-2-yl] methyl carbonate

C26H18ClN3O5S — CID 118597183

IUPAC[3-[(1,3-benzothiazole-5-carbonylamino)methyl]-7-chloro-4-oxo-1-phenylquinolin-2-yl] methyl carbonate
SMILESCOC(=O)Oc1c(CNC(=O)c2ccc3scnc3c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C26H18ClN3O5S/c1-34-26(33)35-25-19(13-28-24(32)15-7-10-22-20(11-15)29-14-36-22)23(31)18-9-8-16(27)12-21(18)30(25)17-5-3-2-4-6-17/h2-12,14H,13H2,1H3,(H,28,32)
InChIKeyDEAZABHOWOVGJB-UHFFFAOYSA-N
MW519.97 g/mol
LogP5.33
Rot. Bonds5

About [3-[(1,3-benzothiazole-5-carbonylamino)methyl]-7-chloro-4-oxo-1-phenylquinolin-2-yl] methyl carbonate

[3-[(1,3-benzothiazole-5-carbonylamino)methyl]-7-chloro-4-oxo-1-phenylquinolin-2-yl] methyl carbonate (PubChem CID 118597183) has the molecular formula C26H18ClN3O5S and a molecular weight of 519.97 g/mol. Its IUPAC name is [3-[(1,3-benzothiazole-5-carbonylamino)methyl]-7-chloro-4-oxo-1-phenylquinolin-2-yl] methyl carbonate.

Molecular Properties

Compound Name[3-[(1,3-benzothiazole-5-carbonylamino)methyl]-7-chloro-4-oxo-1-phenylquinolin-2-yl] methyl carbonate
PubChem CID118597183
Molecular FormulaC26H18ClN3O5S
Molecular Weight519.97 g/mol
Exact Mass519.07
IUPAC Name[3-[(1,3-benzothiazole-5-carbonylamino)methyl]-7-chloro-4-oxo-1-phenylquinolin-2-yl] methyl carbonate
SMILESCOC(=O)Oc1c(CNC(=O)c2ccc3scnc3c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C26H18ClN3O5S/c1-34-26(33)35-25-19(13-28-24(32)15-7-10-22-20(11-15)29-14-36-22)23(31)18-9-8-16(27)12-21(18)30(25)17-5-3-2-4-6-17/h2-12,14H,13H2,1H3,(H,28,32)
InChIKeyDEAZABHOWOVGJB-UHFFFAOYSA-N
XLogP5.33
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.97
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3-[(1,3-benzothiazole-5-carbonylamino)methyl]-7-chloro-4-oxo-1-phenylquinolin-2-yl] methyl carbonate with MolForge

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Related Compounds

[7-chloro-3-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate
CID 118597234
[7-chloro-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] N,N-dimethylcarbamate
CID 118597224
[7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate
CID 118597138
methyl 7-chloro-3-[[(4-methoxycarbonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 71208523
7-chloro-3-[[(6-chloropyridine-3-carbonyl)amino]methyl]-N,N-dimethyl-4-oxo-1-phenylquinoline-2-carboxamide
CID 71811128
[7-chloro-3-[[(6-morpholin-4-ylpyridine-3-carbonyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] N,N-dimethylcarbamate
CID 118597235
N-[[7-chloro-2-(1-methoxyethenyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-4-methylsulfonylbenzamide
CID 118601600
methyl 7-chloro-4-oxo-1-phenyl-3-[[(4-sulfamoylbenzoyl)amino]methyl]quinoline-2-carboxylate
CID 71208509
methyl 7-chloro-3-[[[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 71208521
N-[(2-acetyl-7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(1H-pyrazol-5-yl)benzamide
CID 71229739
methyl 7-chloro-3-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846189
methyl 7-chloro-3-[[4-(2,3-dihydroxypropylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846242

Frequently Asked Questions

What is the IUPAC name of [3-[(1,3-benzothiazole-5-carbonylamino)methyl]-7-chloro-4-oxo-1-phenylquinolin-2-yl] methyl carbonate?
The IUPAC name of [3-[(1,3-benzothiazole-5-carbonylamino)methyl]-7-chloro-4-oxo-1-phenylquinolin-2-yl] methyl carbonate (CID 118597183) is [3-[(1,3-benzothiazole-5-carbonylamino)methyl]-7-chloro-4-oxo-1-phenylquinolin-2-yl] methyl carbonate.
What is the SMILES notation for [3-[(1,3-benzothiazole-5-carbonylamino)methyl]-7-chloro-4-oxo-1-phenylquinolin-2-yl] methyl carbonate?
The canonical SMILES for [3-[(1,3-benzothiazole-5-carbonylamino)methyl]-7-chloro-4-oxo-1-phenylquinolin-2-yl] methyl carbonate is COC(=O)Oc1c(CNC(=O)c2ccc3scnc3c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of [3-[(1,3-benzothiazole-5-carbonylamino)methyl]-7-chloro-4-oxo-1-phenylquinolin-2-yl] methyl carbonate?
The InChIKey is DEAZABHOWOVGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O5S/c1-34-26(33)35-25-19(13-28-24(32)15-7-10-22-20(11-15)29-14-36-22)23(31)18-9-8-16(27)12-21(18)30(25)17-5-3-2-4-6-17/h2-12,14H,13H2,1H3,(H,28,32).
What are the key properties of [3-[(1,3-benzothiazole-5-carbonylamino)methyl]-7-chloro-4-oxo-1-phenylquinolin-2-yl] methyl carbonate?
[3-[(1,3-benzothiazole-5-carbonylamino)methyl]-7-chloro-4-oxo-1-phenylquinolin-2-yl] methyl carbonate has a molecular weight of 519.97 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1,3-benzothiazole-5-carbonylamino)methyl]-7-chloro-4-oxo-1-phenylquinolin-2-yl] methyl carbonate is sourced from PubChem (CID 118597183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).