(Z)-but-2-enedioic acid;6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole

C21H20N2O4S — CID 131727471

IUPAC(Z)-but-2-enedioic acid;6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole
SMILESCN1Cc2ccccc2C(c2ccc3ncsc3c2)C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H16N2S.C4H4O4/c1-19-9-13-4-2-3-5-14(13)15(10-19)12-6-7-16-17(8-12)20-11-18-16;5-3(6)1-2-4(7)8/h2-8,11,15H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMLUNYAMYYAPIHT-BTJKTKAUSA-N
MW396.47 g/mol
LogP3.59
Rot. Bonds3

About (Z)-but-2-enedioic acid;6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole

(Z)-but-2-enedioic acid;6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole (PubChem CID 131727471) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole
PubChem CID131727471
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name(Z)-but-2-enedioic acid;6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole
SMILESCN1Cc2ccccc2C(c2ccc3ncsc3c2)C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H16N2S.C4H4O4/c1-19-9-13-4-2-3-5-14(13)15(10-19)12-6-7-16-17(8-12)20-11-18-16;5-3(6)1-2-4(7)8/h2-8,11,15H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMLUNYAMYYAPIHT-BTJKTKAUSA-N
XLogP3.59
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioic acid;6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)quinoxaline
CID 68996107
7-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole
CID 11687769
(Z)-but-2-enedioic acid;2,7-dimethyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline
CID 131727463
6-[(4R)-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]cinnoline
CID 129394089
(4S)-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline
CID 129384739
1,3-benzothiazole;(Z)-but-2-enedioic acid
CID 162315554
(Z)-but-2-enedioic acid;(4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 174459803
7-[(4S)-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]cinnoline
CID 129394657
(Z)-but-2-enedioic acid;1,6-dimethyl-4-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine
CID 70547046
7-[(4S)-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]isoquinoline
CID 129385280
7-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)isoquinoline
CID 68998146
4-indolizin-7-yl-2-methyl-3,4-dihydro-1H-isoquinoline
CID 68995695

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole?
The IUPAC name of (Z)-but-2-enedioic acid;6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole (CID 131727471) is (Z)-but-2-enedioic acid;6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole.
What is the SMILES notation for (Z)-but-2-enedioic acid;6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole?
The canonical SMILES for (Z)-but-2-enedioic acid;6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole is CN1Cc2ccccc2C(c2ccc3ncsc3c2)C1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole?
The InChIKey is MLUNYAMYYAPIHT-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H16N2S.C4H4O4/c1-19-9-13-4-2-3-5-14(13)15(10-19)12-6-7-16-17(8-12)20-11-18-16;5-3(6)1-2-4(7)8/h2-8,11,15H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole?
(Z)-but-2-enedioic acid;6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole has a molecular weight of 396.47 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 131727471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).