methyl 3-[6-chloro-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate

C19H17ClN2O3S — CID 8612649

IUPACmethyl 3-[6-chloro-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
SMILESCOC(=O)CCn1/c(=N/C(=O)c2ccccc2C)sc2cc(Cl)ccc21
InChIInChI=1S/C19H17ClN2O3S/c1-12-5-3-4-6-14(12)18(24)21-19-22(10-9-17(23)25-2)15-8-7-13(20)11-16(15)26-19/h3-8,11H,9-10H2,1-2H3/b21-19-
InChIKeyYSJMORGDWFBQEO-VZCXRCSSSA-N
MW388.88 g/mol
LogP3.97
Rot. Bonds4

About methyl 3-[6-chloro-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate

methyl 3-[6-chloro-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate (PubChem CID 8612649) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is methyl 3-[6-chloro-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-chloro-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
PubChem CID8612649
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC Namemethyl 3-[6-chloro-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
SMILESCOC(=O)CCn1/c(=N/C(=O)c2ccccc2C)sc2cc(Cl)ccc21
InChIInChI=1S/C19H17ClN2O3S/c1-12-5-3-4-6-14(12)18(24)21-19-22(10-9-17(23)25-2)15-8-7-13(20)11-16(15)26-19/h3-8,11H,9-10H2,1-2H3/b21-19-
InChIKeyYSJMORGDWFBQEO-VZCXRCSSSA-N
XLogP3.97
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[6-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612459
methyl 3-[2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8611851
methyl 3-[6-(2-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 7541068
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 4099388
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-fluorobenzamide
CID 3433690
methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4592349
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 5108762
methyl 3-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]propanoate
CID 8612099
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 3453349
ethyl 3-[5-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613116
methyl 3-[6-ethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612260
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2,5-dimethylbenzamide
CID 41124563

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-chloro-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
The IUPAC name of methyl 3-[6-chloro-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate (CID 8612649) is methyl 3-[6-chloro-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[6-chloro-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
The canonical SMILES for methyl 3-[6-chloro-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate is COC(=O)CCn1/c(=N/C(=O)c2ccccc2C)sc2cc(Cl)ccc21.
What is the InChIKey of methyl 3-[6-chloro-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
The InChIKey is YSJMORGDWFBQEO-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c1-12-5-3-4-6-14(12)18(24)21-19-22(10-9-17(23)25-2)15-8-7-13(20)11-16(15)26-19/h3-8,11H,9-10H2,1-2H3/b21-19-.
What are the key properties of methyl 3-[6-chloro-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
methyl 3-[6-chloro-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 388.88 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-chloro-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 8612649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).