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

C19H15ClN2O4S — CID 7153650

IUPACmethyl 2-[2-(4-acetylbenzoyl)imino-4-chloro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(C(C)=O)cc2)sc2cccc(Cl)c21
InChIInChI=1S/C19H15ClN2O4S/c1-11(23)12-6-8-13(9-7-12)18(25)21-19-22(10-16(24)26-2)17-14(20)4-3-5-15(17)27-19/h3-9H,10H2,1-2H3/b21-19-
InChIKeyATDPHBOREPRDMB-VZCXRCSSSA-N
MW402.86 g/mol
LogP3.47
Rot. Bonds4

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

methyl 2-[2-(4-acetylbenzoyl)imino-4-chloro-1,3-benzothiazol-3-yl]acetate (PubChem CID 7153650) has the molecular formula C19H15ClN2O4S and a molecular weight of 402.86 g/mol. Its IUPAC name is methyl 2-[2-(4-acetylbenzoyl)imino-4-chloro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-acetylbenzoyl)imino-4-chloro-1,3-benzothiazol-3-yl]acetate
PubChem CID7153650
Molecular FormulaC19H15ClN2O4S
Molecular Weight402.86 g/mol
Exact Mass402.04
IUPAC Namemethyl 2-[2-(4-acetylbenzoyl)imino-4-chloro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(C(C)=O)cc2)sc2cccc(Cl)c21
InChIInChI=1S/C19H15ClN2O4S/c1-11(23)12-6-8-13(9-7-12)18(25)21-19-22(10-16(24)26-2)17-14(20)4-3-5-15(17)27-19/h3-9H,10H2,1-2H3/b21-19-
InChIKeyATDPHBOREPRDMB-VZCXRCSSSA-N
XLogP3.47
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-chloro-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 7153786
methyl 2-[4-chloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942093
methyl 2-[4-chloro-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204902
methyl 2-(2-butanoylimino-4-chloro-1,3-benzothiazol-3-yl)acetate
CID 7153779
methyl 2-[4-chloro-2-(cyclopropanecarbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 7153708
methyl 4-[(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 2151398
ethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203959
methyl 2-[4-chloro-2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942070
methyl 2-[2-(4-benzoylbenzoyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
CID 41204644
ethyl 2-[2-(4-acetylbenzoyl)imino-5-chloro-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41203902
methyl 2-[2-(4-tert-butylbenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4537180
N-(4-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 41149499

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-acetylbenzoyl)imino-4-chloro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(4-acetylbenzoyl)imino-4-chloro-1,3-benzothiazol-3-yl]acetate (CID 7153650) is methyl 2-[2-(4-acetylbenzoyl)imino-4-chloro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-acetylbenzoyl)imino-4-chloro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-acetylbenzoyl)imino-4-chloro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(C(C)=O)cc2)sc2cccc(Cl)c21.
What is the InChIKey of methyl 2-[2-(4-acetylbenzoyl)imino-4-chloro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is ATDPHBOREPRDMB-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H15ClN2O4S/c1-11(23)12-6-8-13(9-7-12)18(25)21-19-22(10-16(24)26-2)17-14(20)4-3-5-15(17)27-19/h3-9H,10H2,1-2H3/b21-19-.
What are the key properties of methyl 2-[2-(4-acetylbenzoyl)imino-4-chloro-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(4-acetylbenzoyl)imino-4-chloro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 402.86 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-acetylbenzoyl)imino-4-chloro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 7153650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).