methyl 2-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C21H17ClN2O3S — CID 78824682

IUPACmethyl 2-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)c1csc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C21H17ClN2O3S/c1-27-21(26)18-10-13-5-2-3-6-15(13)11-24(18)20(25)17-12-28-19(23-17)14-7-4-8-16(22)9-14/h2-9,12,18H,10-11H2,1H3
InChIKeyXIKWEEOCVQNPOI-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.20
Rot. Bonds3

About methyl 2-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 78824682) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is methyl 2-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID78824682
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC Namemethyl 2-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)c1csc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C21H17ClN2O3S/c1-27-21(26)18-10-13-5-2-3-6-15(13)11-24(18)20(25)17-12-28-19(23-17)14-7-4-8-16(22)9-14/h2-9,12,18H,10-11H2,1H3
InChIKeyXIKWEEOCVQNPOI-UHFFFAOYSA-N
XLogP4.20
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

(3R)-2-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124685059
methyl 2-(5-chloro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824689
[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone;dihydrochloride
CID 119561577
[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119490176
[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 55573968
methyl 2-(2-chloro-5-methylsulfanylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824657
methyl 2-(2-chloro-4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 75402512
methyl 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 75671920
[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;dihydrochloride
CID 119623241
(4-methoxyphenyl) 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 134052740
methyl 2-(2-iodobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824654
1-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122117917

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 78824682) is methyl 2-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1C(=O)c1csc(-c2cccc(Cl)c2)n1.
What is the InChIKey of methyl 2-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is XIKWEEOCVQNPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-27-21(26)18-10-13-5-2-3-6-15(13)11-24(18)20(25)17-12-28-19(23-17)14-7-4-8-16(22)9-14/h2-9,12,18H,10-11H2,1H3.
What are the key properties of methyl 2-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 412.90 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 78824682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).