methyl 2-[2-(4-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

C19H17ClN2O3S — CID 41102297

IUPACmethyl 2-[2-(4-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C19H17ClN2O3S/c1-11-8-15-16(9-12(11)2)26-19(22(15)10-17(23)25-3)21-18(24)13-4-6-14(20)7-5-13/h4-9H,10H2,1-3H3/b21-19-
InChIKeyNTQFDOFCLZOPIC-VZCXRCSSSA-N
MW388.88 g/mol
LogP3.89
Rot. Bonds3

About methyl 2-[2-(4-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(4-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 41102297) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is methyl 2-[2-(4-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
PubChem CID41102297
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC Namemethyl 2-[2-(4-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C19H17ClN2O3S/c1-11-8-15-16(9-12(11)2)26-19(22(15)10-17(23)25-3)21-18(24)13-4-6-14(20)7-5-13/h4-9H,10H2,1-3H3/b21-19-
InChIKeyNTQFDOFCLZOPIC-VZCXRCSSSA-N
XLogP3.89
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-(4-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4148618
methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41106837
methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41004589
methyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102324
methyl 2-[6-chloro-2-(4-cyanobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3248746
ethyl 2-[2-(4-tert-butylbenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43980021
methyl 2-[6-(3,4-dimethylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40508736
methyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43980386
methyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 121045007
methyl 2-[6-ethyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694421
methyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4131727
ethyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 121045093

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(4-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 41102297) is methyl 2-[2-(4-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)cc2)sc2cc(C)c(C)cc21.
What is the InChIKey of methyl 2-[2-(4-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is NTQFDOFCLZOPIC-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c1-11-8-15-16(9-12(11)2)26-19(22(15)10-17(23)25-3)21-18(24)13-4-6-14(20)7-5-13/h4-9H,10H2,1-3H3/b21-19-.
What are the key properties of methyl 2-[2-(4-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(4-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 388.88 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41102297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).