methyl 2-[6-chloro-2-(4-cyanobenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C18H12ClN3O3S — CID 3248746

IUPACmethyl 2-[6-chloro-2-(4-cyanobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cc(Cl)ccc21
InChIInChI=1S/C18H12ClN3O3S/c1-25-16(23)10-22-14-7-6-13(19)8-15(14)26-18(22)21-17(24)12-4-2-11(9-20)3-5-12/h2-8H,10H2,1H3/b21-18-
InChIKeyQYAZYOUZVGLRRT-UZYVYHOESA-N
MW385.83 g/mol
LogP3.14
Rot. Bonds3

About methyl 2-[6-chloro-2-(4-cyanobenzoyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-chloro-2-(4-cyanobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 3248746) has the molecular formula C18H12ClN3O3S and a molecular weight of 385.83 g/mol. Its IUPAC name is methyl 2-[6-chloro-2-(4-cyanobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-2-(4-cyanobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID3248746
Molecular FormulaC18H12ClN3O3S
Molecular Weight385.83 g/mol
Exact Mass385.03
IUPAC Namemethyl 2-[6-chloro-2-(4-cyanobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cc(Cl)ccc21
InChIInChI=1S/C18H12ClN3O3S/c1-25-16(23)10-22-14-7-6-13(19)8-15(14)26-18(22)21-17(24)12-4-2-11(9-20)3-5-12/h2-8H,10H2,1H3/b21-18-
InChIKeyQYAZYOUZVGLRRT-UZYVYHOESA-N
XLogP3.14
TPSA84.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[6-chloro-2-(4-cyanobenzoyl)imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-cyanobenzamide
CID 3271136
methyl 2-[2-(4-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102297
methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4148618
methyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4131727
methyl 2-[6-chloro-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4250335
methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16912314
methyl 4-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 3670469
methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4592349
methyl 2-[2-(3-chlorobenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997170
methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 3269882
4-cyano-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 4100552
methyl 2-[6-ethyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694421

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-2-(4-cyanobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-chloro-2-(4-cyanobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 3248746) is methyl 2-[6-chloro-2-(4-cyanobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-chloro-2-(4-cyanobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-chloro-2-(4-cyanobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cc(Cl)ccc21.
What is the InChIKey of methyl 2-[6-chloro-2-(4-cyanobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is QYAZYOUZVGLRRT-UZYVYHOESA-N. The full InChI is InChI=1S/C18H12ClN3O3S/c1-25-16(23)10-22-14-7-6-13(19)8-15(14)26-18(22)21-17(24)12-4-2-11(9-20)3-5-12/h2-8H,10H2,1H3/b21-18-.
What are the key properties of methyl 2-[6-chloro-2-(4-cyanobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-chloro-2-(4-cyanobenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 385.83 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-chloro-2-(4-cyanobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3248746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).