methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate

C16H12Cl2N2O3S2 — CID 4564753

IUPACmethyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(C)ccc21
InChIInChI=1S/C16H12Cl2N2O3S2/c1-8-3-4-10-11(5-8)24-16(20(10)7-13(21)23-2)19-15(22)9-6-12(17)25-14(9)18/h3-6H,7H2,1-2H3/b19-16-
InChIKeyHATXTXXMCRKXTO-MNDPQUGUSA-N
MW415.32 g/mol
LogP4.29
Rot. Bonds3

About methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 4564753) has the molecular formula C16H12Cl2N2O3S2 and a molecular weight of 415.32 g/mol. Its IUPAC name is methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
PubChem CID4564753
Molecular FormulaC16H12Cl2N2O3S2
Molecular Weight415.32 g/mol
Exact Mass413.97
IUPAC Namemethyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(C)ccc21
InChIInChI=1S/C16H12Cl2N2O3S2/c1-8-3-4-10-11(5-8)24-16(20(10)7-13(21)23-2)19-15(22)9-6-12(17)25-14(9)18/h3-6H,7H2,1-2H3/b19-16-
InChIKeyHATXTXXMCRKXTO-MNDPQUGUSA-N
XLogP4.29
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4592349
methyl 2-[4-chloro-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204902
ethyl 2-[6-bromo-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4078636
methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
CID 41204898
methyl 2-[2-(3,4-diethoxybenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 43939671
methyl 2-[2-(2,4-dimethylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997397
methyl 2-[2-(2-chlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 3389969
ethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 3307311
methyl 2-[6-methyl-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16880042
methyl 2-[2-(3-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4560558
methyl 2-[6-ethyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694421
methyl 3-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]propanoate
CID 8612099

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate (CID 4564753) is methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(C)ccc21.
What is the InChIKey of methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is HATXTXXMCRKXTO-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H12Cl2N2O3S2/c1-8-3-4-10-11(5-8)24-16(20(10)7-13(21)23-2)19-15(22)9-6-12(17)25-14(9)18/h3-6H,7H2,1-2H3/b19-16-.
What are the key properties of methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 415.32 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4564753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).