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

C16H16ClN3O3S — CID 51124758

IUPACmethyl 2-(5-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-4-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCc3c(cccc3NC(C)=O)C2)nc1Cl
InChIInChI=1S/C16H16ClN3O3S/c1-9(21)18-12-5-3-4-10-8-20(7-6-11(10)12)16-19-14(17)13(24-16)15(22)23-2/h3-5H,6-8H2,1-2H3,(H,18,21)
InChIKeyYUSAWNYCTHSNRN-UHFFFAOYSA-N
MW365.84 g/mol
LogP3.10
Rot. Bonds3

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

methyl 2-(5-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-4-chloro-1,3-thiazole-5-carboxylate (PubChem CID 51124758) has the molecular formula C16H16ClN3O3S and a molecular weight of 365.84 g/mol. Its IUPAC name is methyl 2-(5-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-4-chloro-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-4-chloro-1,3-thiazole-5-carboxylate
PubChem CID51124758
Molecular FormulaC16H16ClN3O3S
Molecular Weight365.84 g/mol
Exact Mass365.06
IUPAC Namemethyl 2-(5-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-4-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCc3c(cccc3NC(C)=O)C2)nc1Cl
InChIInChI=1S/C16H16ClN3O3S/c1-9(21)18-12-5-3-4-10-8-20(7-6-11(10)12)16-19-14(17)13(24-16)15(22)23-2/h3-5H,6-8H2,1-2H3,(H,18,21)
InChIKeyYUSAWNYCTHSNRN-UHFFFAOYSA-N
XLogP3.10
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Methyl 4-chloro-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methylamino]-1,3-thiazole-5-carboxylate
CID 51124753
Methyl 4-chloro-2-(4-fluoro-2-methylanilino)-1,3-thiazole-5-carboxylate
CID 54926722
Methyl 4-chloro-2-(4-fluoro-3-methylanilino)-1,3-thiazole-5-carboxylate
CID 55118753
Methyl 4-chloro-2-(2-fluoro-5-methylanilino)-1,3-thiazole-5-carboxylate
CID 60823392
Methyl 4-chloro-2-(5-fluoro-2-methylanilino)-1,3-thiazole-5-carboxylate
CID 60845618
Methyl 4-chloro-2-[2-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate
CID 60845958
Methyl 4-chloro-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate
CID 60846127
Methyl 4-chloro-2-(3-fluoro-2-methylanilino)-1,3-thiazole-5-carboxylate
CID 61640373
Methyl 4-chloro-2-(3-fluoro-5-methylanilino)-1,3-thiazole-5-carboxylate
CID 79050470
methyl 4-chloro-2-[[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-1,3-thiazole-5-carboxylate
CID 99808870
methyl 4-chloro-2-[[(3R)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-1,3-thiazole-5-carboxylate
CID 99808871
Methyl 4-chloro-2-[[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]amino]-1,3-thiazole-5-carboxylate
CID 102557472

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-4-chloro-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(5-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-4-chloro-1,3-thiazole-5-carboxylate (CID 51124758) is methyl 2-(5-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-4-chloro-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(5-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-4-chloro-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(5-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-4-chloro-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2CCc3c(cccc3NC(C)=O)C2)nc1Cl.
What is the InChIKey of methyl 2-(5-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-4-chloro-1,3-thiazole-5-carboxylate?
The InChIKey is YUSAWNYCTHSNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3S/c1-9(21)18-12-5-3-4-10-8-20(7-6-11(10)12)16-19-14(17)13(24-16)15(22)23-2/h3-5H,6-8H2,1-2H3,(H,18,21).
What are the key properties of methyl 2-(5-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-4-chloro-1,3-thiazole-5-carboxylate?
methyl 2-(5-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-4-chloro-1,3-thiazole-5-carboxylate has a molecular weight of 365.84 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-4-chloro-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 51124758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).