methyl 2-[4-chloro-2-(cyclopropanecarbonylimino)-1,3-benzothiazol-3-yl]acetate

C14H13ClN2O3S — CID 7153708

IUPACmethyl 2-[4-chloro-2-(cyclopropanecarbonylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C2CC2)sc2cccc(Cl)c21
InChIInChI=1S/C14H13ClN2O3S/c1-20-11(18)7-17-12-9(15)3-2-4-10(12)21-14(17)16-13(19)8-5-6-8/h2-4,8H,5-7H2,1H3/b16-14-
InChIKeyXWTGFYWYOQWGLV-PEZBUJJGSA-N
MW324.79 g/mol
LogP2.37
Rot. Bonds3

About methyl 2-[4-chloro-2-(cyclopropanecarbonylimino)-1,3-benzothiazol-3-yl]acetate

methyl 2-[4-chloro-2-(cyclopropanecarbonylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 7153708) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is methyl 2-[4-chloro-2-(cyclopropanecarbonylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-2-(cyclopropanecarbonylimino)-1,3-benzothiazol-3-yl]acetate
PubChem CID7153708
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Namemethyl 2-[4-chloro-2-(cyclopropanecarbonylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C2CC2)sc2cccc(Cl)c21
InChIInChI=1S/C14H13ClN2O3S/c1-20-11(18)7-17-12-9(15)3-2-4-10(12)21-14(17)16-13(19)8-5-6-8/h2-4,8H,5-7H2,1H3/b16-14-
InChIKeyXWTGFYWYOQWGLV-PEZBUJJGSA-N
XLogP2.37
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-butanoylimino-4-chloro-1,3-benzothiazol-3-yl)acetate
CID 7153779
methyl 2-[2-(4-acetylbenzoyl)imino-4-chloro-1,3-benzothiazol-3-yl]acetate
CID 7153650
methyl 2-[4-chloro-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204902
methyl 2-[4-chloro-2-[2-(4-chlorophenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41204794
methyl 2-[4-chloro-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 7153786
N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 7154092
N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 7154096
methyl 2-[4-chloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942093
methyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42523303
methyl 2-[4-chloro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204917
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 2151406
methyl 2-[2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 25301961

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-2-(cyclopropanecarbonylimino)-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[4-chloro-2-(cyclopropanecarbonylimino)-1,3-benzothiazol-3-yl]acetate (CID 7153708) is methyl 2-[4-chloro-2-(cyclopropanecarbonylimino)-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-chloro-2-(cyclopropanecarbonylimino)-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-chloro-2-(cyclopropanecarbonylimino)-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)C2CC2)sc2cccc(Cl)c21.
What is the InChIKey of methyl 2-[4-chloro-2-(cyclopropanecarbonylimino)-1,3-benzothiazol-3-yl]acetate?
The InChIKey is XWTGFYWYOQWGLV-PEZBUJJGSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-20-11(18)7-17-12-9(15)3-2-4-10(12)21-14(17)16-13(19)8-5-6-8/h2-4,8H,5-7H2,1H3/b16-14-.
What are the key properties of methyl 2-[4-chloro-2-(cyclopropanecarbonylimino)-1,3-benzothiazol-3-yl]acetate?
methyl 2-[4-chloro-2-(cyclopropanecarbonylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 324.79 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-2-(cyclopropanecarbonylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 7153708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).