tert-butyl 2-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidine-3-carboxylate

C24H27BrN2O3S — CID 44760067

IUPACtert-butyl 2-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C(=O)N2CCc3ccccc3C2)CSC1c1cccc(Br)c1
InChIInChI=1S/C24H27BrN2O3S/c1-24(2,3)30-23(29)27-20(15-31-22(27)17-9-6-10-19(25)13-17)21(28)26-12-11-16-7-4-5-8-18(16)14-26/h4-10,13,20,22H,11-12,14-15H2,1-3H3
InChIKeyYNXGPYUOMUFJPN-UHFFFAOYSA-N
MW503.46 g/mol
LogP5.39
Rot. Bonds2

About tert-butyl 2-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidine-3-carboxylate

tert-butyl 2-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidine-3-carboxylate (PubChem CID 44760067) has the molecular formula C24H27BrN2O3S and a molecular weight of 503.46 g/mol. Its IUPAC name is tert-butyl 2-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidine-3-carboxylate
PubChem CID44760067
Molecular FormulaC24H27BrN2O3S
Molecular Weight503.46 g/mol
Exact Mass502.09
IUPAC Nametert-butyl 2-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C(=O)N2CCc3ccccc3C2)CSC1c1cccc(Br)c1
InChIInChI=1S/C24H27BrN2O3S/c1-24(2,3)30-23(29)27-20(15-31-22(27)17-9-6-10-19(25)13-17)21(28)26-12-11-16-7-4-5-8-18(16)14-26/h4-10,13,20,22H,11-12,14-15H2,1-3H3
InChIKeyYNXGPYUOMUFJPN-UHFFFAOYSA-N
XLogP5.39
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.46
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidine-3-carboxylate with MolForge

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Related Compounds

(2R,4S)-2-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 1096419
tert-butyl (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70814946
tert-butyl 6-(3-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155426356
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
tert-butyl 3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 141282430
tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169157298
(2S,4S)-2-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 42611097
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidin-3-yl]ethanone
CID 71884806
(2R,4S)-2-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylate
CID 6966236
(2S,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67276779

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 2-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidine-3-carboxylate (CID 44760067) is tert-butyl 2-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 2-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(C(=O)N2CCc3ccccc3C2)CSC1c1cccc(Br)c1.
What is the InChIKey of tert-butyl 2-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidine-3-carboxylate?
The InChIKey is YNXGPYUOMUFJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O3S/c1-24(2,3)30-23(29)27-20(15-31-22(27)17-9-6-10-19(25)13-17)21(28)26-12-11-16-7-4-5-8-18(16)14-26/h4-10,13,20,22H,11-12,14-15H2,1-3H3.
What are the key properties of tert-butyl 2-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidine-3-carboxylate?
tert-butyl 2-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidine-3-carboxylate has a molecular weight of 503.46 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-bromophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 44760067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).