methyl 4-chloro-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxylate

C14H12ClN3O4S — CID 133350140

IUPACmethyl 4-chloro-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCc3ccc([N+](=O)[O-])cc3C2)nc1Cl
InChIInChI=1S/C14H12ClN3O4S/c1-22-13(19)11-12(15)16-14(23-11)17-5-4-8-2-3-10(18(20)21)6-9(8)7-17/h2-3,6H,4-5,7H2,1H3
InChIKeyFPUWSICKBORLMI-UHFFFAOYSA-N
MW353.79 g/mol
LogP3.05
Rot. Bonds3

About methyl 4-chloro-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxylate (PubChem CID 133350140) has the molecular formula C14H12ClN3O4S and a molecular weight of 353.79 g/mol. Its IUPAC name is methyl 4-chloro-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxylate
PubChem CID133350140
Molecular FormulaC14H12ClN3O4S
Molecular Weight353.79 g/mol
Exact Mass353.02
IUPAC Namemethyl 4-chloro-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCc3ccc([N+](=O)[O-])cc3C2)nc1Cl
InChIInChI=1S/C14H12ClN3O4S/c1-22-13(19)11-12(15)16-14(23-11)17-5-4-8-2-3-10(18(20)21)6-9(8)7-17/h2-3,6H,4-5,7H2,1H3
InChIKeyFPUWSICKBORLMI-UHFFFAOYSA-N
XLogP3.05
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.79
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-chloro-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

methyl 2-(5-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-4-chloro-1,3-thiazole-5-carboxylate
CID 51124758
methyl 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-5-carboxylate
CID 61361803
methyl 6-bromo-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carboxylate
CID 133350180
methyl 4-chloro-2-(2-chloro-4-nitrophenoxy)-1,3-thiazole-5-carboxylate
CID 61057861
2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 133273552
methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 22219595
methyl 4-chloro-2-(2-fluoro-4-nitrophenoxy)-1,3-thiazole-5-carboxylate
CID 61058240
dimethyl 4-(5-nitro-1,3-dihydroisoindol-2-yl)benzene-1,2-dicarboxylate
CID 59806885
7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 75378873
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
methyl 4-chloro-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 51119286
methyl 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole-5-carboxylate
CID 65281664

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxylate (CID 133350140) is methyl 4-chloro-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2CCc3ccc([N+](=O)[O-])cc3C2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is FPUWSICKBORLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O4S/c1-22-13(19)11-12(15)16-14(23-11)17-5-4-8-2-3-10(18(20)21)6-9(8)7-17/h2-3,6H,4-5,7H2,1H3.
What are the key properties of methyl 4-chloro-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 353.79 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 133350140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).