7-[4-acetyl-5-[(E)-prop-1-enyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide

C25H22N4O2S2 — CID 131971836

IUPAC7-[4-acetyl-5-[(E)-prop-1-enyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESC/C=C/c1sc(-c2ccc3c(c2)N(C(=O)Nc2nc4ccccc4s2)CCC3)nc1C(C)=O
InChIInChI=1S/C25H22N4O2S2/c1-3-7-21-22(15(2)30)27-23(32-21)17-12-11-16-8-6-13-29(19(16)14-17)25(31)28-24-26-18-9-4-5-10-20(18)33-24/h3-5,7,9-12,14H,6,8,13H2,1-2H3,(H,26,28,31)/b7-3+
InChIKeyARZMFFYXMGOYTR-XVNBXDOJSA-N
MW474.61 g/mol
LogP6.64
Rot. Bonds4

About 7-[4-acetyl-5-[(E)-prop-1-enyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide

7-[4-acetyl-5-[(E)-prop-1-enyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide (PubChem CID 131971836) has the molecular formula C25H22N4O2S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 7-[4-acetyl-5-[(E)-prop-1-enyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide.

Molecular Properties

Compound Name7-[4-acetyl-5-[(E)-prop-1-enyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide
PubChem CID131971836
Molecular FormulaC25H22N4O2S2
Molecular Weight474.61 g/mol
Exact Mass474.12
IUPAC Name7-[4-acetyl-5-[(E)-prop-1-enyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESC/C=C/c1sc(-c2ccc3c(c2)N(C(=O)Nc2nc4ccccc4s2)CCC3)nc1C(C)=O
InChIInChI=1S/C25H22N4O2S2/c1-3-7-21-22(15(2)30)27-23(32-21)17-12-11-16-8-6-13-29(19(16)14-17)25(31)28-24-26-18-9-4-5-10-20(18)33-24/h3-5,7,9-12,14H,6,8,13H2,1-2H3,(H,26,28,31)/b7-3+
InChIKeyARZMFFYXMGOYTR-XVNBXDOJSA-N
XLogP6.64
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[4-acetyl-5-[(E)-prop-1-enyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide with MolForge

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Related Compounds

7-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 131971855
6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid
CID 46842207
6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(2-methylphenyl)pyridine-2-carboxylic acid
CID 46841060
6-[4-acetyl-5-(4-phenylbutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 131971853
N-(1,3-benzothiazol-2-yl)-7-(10-methyl-8,10-dioxo-10λ6-thia-6-azatricyclo[9.3.1.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-5-yl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 91252518
6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethoxy]pyridine-2-carboxylic acid
CID 59418671
2-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-5-(4-carboxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 46841904
6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[[4-(dimethylamino)phenyl]methylamino]ethoxy]pyridine-2-carboxylic acid
CID 46841608
N-(1,3-benzothiazol-2-yl)-6-[4-(dihydroxymethyl)-5-phenyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 91006651
5-[3-(3-aminophenoxy)propyl]-2-[1-(1,3-benzothiazol-2-ylcarbamoyl)-4-[2-[[7-[4-(dimethylcarbamoyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinolin-7-yl]-1,3-thiazole-4-carboxylic acid
CID 137465383
1-[7-(1,3-benzothiazol-2-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139802843
1-acetyl-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55434379

Frequently Asked Questions

What is the IUPAC name of 7-[4-acetyl-5-[(E)-prop-1-enyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide?
The IUPAC name of 7-[4-acetyl-5-[(E)-prop-1-enyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide (CID 131971836) is 7-[4-acetyl-5-[(E)-prop-1-enyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide.
What is the SMILES notation for 7-[4-acetyl-5-[(E)-prop-1-enyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide?
The canonical SMILES for 7-[4-acetyl-5-[(E)-prop-1-enyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide is C/C=C/c1sc(-c2ccc3c(c2)N(C(=O)Nc2nc4ccccc4s2)CCC3)nc1C(C)=O.
What is the InChIKey of 7-[4-acetyl-5-[(E)-prop-1-enyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide?
The InChIKey is ARZMFFYXMGOYTR-XVNBXDOJSA-N. The full InChI is InChI=1S/C25H22N4O2S2/c1-3-7-21-22(15(2)30)27-23(32-21)17-12-11-16-8-6-13-29(19(16)14-17)25(31)28-24-26-18-9-4-5-10-20(18)33-24/h3-5,7,9-12,14H,6,8,13H2,1-2H3,(H,26,28,31)/b7-3+.
What are the key properties of 7-[4-acetyl-5-[(E)-prop-1-enyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide?
7-[4-acetyl-5-[(E)-prop-1-enyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 6.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-acetyl-5-[(E)-prop-1-enyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide is sourced from PubChem (CID 131971836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).