methyl 2-(2-butanoylimino-4-chloro-1,3-benzothiazol-3-yl)acetate

C14H15ClN2O3S — CID 7153779

IUPACmethyl 2-(2-butanoylimino-4-chloro-1,3-benzothiazol-3-yl)acetate
SMILESCCCC(=O)/N=c1\sc2cccc(Cl)c2n1CC(=O)OC
InChIInChI=1S/C14H15ClN2O3S/c1-3-5-11(18)16-14-17(8-12(19)20-2)13-9(15)6-4-7-10(13)21-14/h4,6-7H,3,5,8H2,1-2H3/b16-14-
InChIKeyVJNBAPUQYPQQEN-PEZBUJJGSA-N
MW326.81 g/mol
LogP2.76
Rot. Bonds4

About methyl 2-(2-butanoylimino-4-chloro-1,3-benzothiazol-3-yl)acetate

methyl 2-(2-butanoylimino-4-chloro-1,3-benzothiazol-3-yl)acetate (PubChem CID 7153779) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is methyl 2-(2-butanoylimino-4-chloro-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-butanoylimino-4-chloro-1,3-benzothiazol-3-yl)acetate
PubChem CID7153779
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Namemethyl 2-(2-butanoylimino-4-chloro-1,3-benzothiazol-3-yl)acetate
SMILESCCCC(=O)/N=c1\sc2cccc(Cl)c2n1CC(=O)OC
InChIInChI=1S/C14H15ClN2O3S/c1-3-5-11(18)16-14-17(8-12(19)20-2)13-9(15)6-4-7-10(13)21-14/h4,6-7H,3,5,8H2,1-2H3/b16-14-
InChIKeyVJNBAPUQYPQQEN-PEZBUJJGSA-N
XLogP2.76
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-chloro-2-(cyclopropanecarbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 7153708
methyl 2-[4-chloro-2-[2-(4-chlorophenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41204794
methyl 2-(4-fluoro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
CID 4619256
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-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 7153786
methyl 2-[4-chloro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204917
methyl 2-[4,6-dichloro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 41205021
methyl 2-[4-fluoro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 3466649
methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940936
ethyl 2-[4-chloro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 41204310
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 7161781

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-butanoylimino-4-chloro-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of methyl 2-(2-butanoylimino-4-chloro-1,3-benzothiazol-3-yl)acetate (CID 7153779) is methyl 2-(2-butanoylimino-4-chloro-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for methyl 2-(2-butanoylimino-4-chloro-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for methyl 2-(2-butanoylimino-4-chloro-1,3-benzothiazol-3-yl)acetate is CCCC(=O)/N=c1\sc2cccc(Cl)c2n1CC(=O)OC.
What is the InChIKey of methyl 2-(2-butanoylimino-4-chloro-1,3-benzothiazol-3-yl)acetate?
The InChIKey is VJNBAPUQYPQQEN-PEZBUJJGSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-3-5-11(18)16-14-17(8-12(19)20-2)13-9(15)6-4-7-10(13)21-14/h4,6-7H,3,5,8H2,1-2H3/b16-14-.
What are the key properties of methyl 2-(2-butanoylimino-4-chloro-1,3-benzothiazol-3-yl)acetate?
methyl 2-(2-butanoylimino-4-chloro-1,3-benzothiazol-3-yl)acetate has a molecular weight of 326.81 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-butanoylimino-4-chloro-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 7153779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).