N-(5-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

C26H22BrCl2N3O2S — CID 44726618

IUPACN-(5-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2nc3cc(Br)ccc3s2)C(c2cccc(Cl)c2Cl)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C26H22BrCl2N3O2S/c1-12-20(24(34)32-25-31-16-9-13(27)7-8-19(16)35-25)21(14-5-4-6-15(28)23(14)29)22-17(30-12)10-26(2,3)11-18(22)33/h4-9,21,30H,10-11H2,1-3H3,(H,31,32,34)
InChIKeyKQIKXUIHPLMSRE-UHFFFAOYSA-N
MW591.36 g/mol
LogP7.61
Rot. Bonds3

About N-(5-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

N-(5-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 44726618) has the molecular formula C26H22BrCl2N3O2S and a molecular weight of 591.36 g/mol. Its IUPAC name is N-(5-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID44726618
Molecular FormulaC26H22BrCl2N3O2S
Molecular Weight591.36 g/mol
Exact Mass589.00
IUPAC NameN-(5-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2nc3cc(Br)ccc3s2)C(c2cccc(Cl)c2Cl)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C26H22BrCl2N3O2S/c1-12-20(24(34)32-25-31-16-9-13(27)7-8-19(16)35-25)21(14-5-4-6-15(28)23(14)29)22-17(30-12)10-26(2,3)11-18(22)33/h4-9,21,30H,10-11H2,1-3H3,(H,31,32,34)
InChIKeyKQIKXUIHPLMSRE-UHFFFAOYSA-N
XLogP7.61
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.36
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(5-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide with MolForge

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Related Compounds

(4S)-N-(5-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 124578542
(4R)-N-(5-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 98127347
(4R)-N-(1,3-benzothiazol-2-yl)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1022504
(4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92644546
(4R)-N-(6-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92905273
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 23828206
4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(1,2-oxazol-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 152769614
(4R)-N-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92848370
ethyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3106017
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 23804087
(4S)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1022543
(4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1348953

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of N-(5-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 44726618) is N-(5-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for N-(5-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for N-(5-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is CC1=C(C(=O)Nc2nc3cc(Br)ccc3s2)C(c2cccc(Cl)c2Cl)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of N-(5-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is KQIKXUIHPLMSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrCl2N3O2S/c1-12-20(24(34)32-25-31-16-9-13(27)7-8-19(16)35-25)21(14-5-4-6-15(28)23(14)29)22-17(30-12)10-26(2,3)11-18(22)33/h4-9,21,30H,10-11H2,1-3H3,(H,31,32,34).
What are the key properties of N-(5-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
N-(5-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 591.36 g/mol, XLogP of 7.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 44726618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).