(2-chloro-7-methoxyquinolin-3-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C21H18ClN3O5S — CID 135889394

IUPAC(2-chloro-7-methoxyquinolin-3-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCOc1ccc2cc(COC(=O)CC/N=C3\NS(=O)(=O)c4ccccc43)c(Cl)nc2c1
InChIInChI=1S/C21H18ClN3O5S/c1-29-15-7-6-13-10-14(20(22)24-17(13)11-15)12-30-19(26)8-9-23-21-16-4-2-3-5-18(16)31(27,28)25-21/h2-7,10-11H,8-9,12H2,1H3,(H,23,25)
InChIKeyDAKNANIOOAKIEX-UHFFFAOYSA-N
MW459.91 g/mol
LogP3.07
Rot. Bonds6

About (2-chloro-7-methoxyquinolin-3-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

(2-chloro-7-methoxyquinolin-3-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135889394) has the molecular formula C21H18ClN3O5S and a molecular weight of 459.91 g/mol. Its IUPAC name is (2-chloro-7-methoxyquinolin-3-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name(2-chloro-7-methoxyquinolin-3-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID135889394
Molecular FormulaC21H18ClN3O5S
Molecular Weight459.91 g/mol
Exact Mass459.07
IUPAC Name(2-chloro-7-methoxyquinolin-3-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCOc1ccc2cc(COC(=O)CC/N=C3\NS(=O)(=O)c4ccccc43)c(Cl)nc2c1
InChIInChI=1S/C21H18ClN3O5S/c1-29-15-7-6-13-10-14(20(22)24-17(13)11-15)12-30-19(26)8-9-23-21-16-4-2-3-5-18(16)31(27,28)25-21/h2-7,10-11H,8-9,12H2,1H3,(H,23,25)
InChIKeyDAKNANIOOAKIEX-UHFFFAOYSA-N
XLogP3.07
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135569909
(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135802889
2-(4-fluorophenoxy)ethyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135714183
naphthalen-1-ylmethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925632
3-methylbutyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135935777
(1,3-dioxoisoindol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135714227
ethyl 3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxy]benzoate
CID 135795623
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3,5-dimethoxybenzoate
CID 135428340
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135714229
(2-chloro-7-methoxyquinolin-3-yl)methyl 2-(4-acetylphenoxy)acetate
CID 30467920
(2-chloro-7-methoxyquinolin-3-yl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 40783456
(2-chloro-7-methoxyquinolin-3-yl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 32759626

Frequently Asked Questions

What is the IUPAC name of (2-chloro-7-methoxyquinolin-3-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of (2-chloro-7-methoxyquinolin-3-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135889394) is (2-chloro-7-methoxyquinolin-3-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.
What is the SMILES notation for (2-chloro-7-methoxyquinolin-3-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for (2-chloro-7-methoxyquinolin-3-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is COc1ccc2cc(COC(=O)CC/N=C3\NS(=O)(=O)c4ccccc43)c(Cl)nc2c1.
What is the InChIKey of (2-chloro-7-methoxyquinolin-3-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is DAKNANIOOAKIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5S/c1-29-15-7-6-13-10-14(20(22)24-17(13)11-15)12-30-19(26)8-9-23-21-16-4-2-3-5-18(16)31(27,28)25-21/h2-7,10-11H,8-9,12H2,1H3,(H,23,25).
What are the key properties of (2-chloro-7-methoxyquinolin-3-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
(2-chloro-7-methoxyquinolin-3-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 459.91 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-7-methoxyquinolin-3-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135889394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).