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

C19H15Cl2N3O4S — CID 3323182

IUPACmethyl 2-[6-acetamido-2-(2,5-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C19H15Cl2N3O4S/c1-10(25)22-12-4-6-15-16(8-12)29-19(24(15)9-17(26)28-2)23-18(27)13-7-11(20)3-5-14(13)21/h3-8H,9H2,1-2H3,(H,22,25)/b23-19-
InChIKeyXGBFNDCJJWBBGZ-NMWGTECJSA-N
MW452.32 g/mol
LogP3.88
Rot. Bonds4

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

methyl 2-[6-acetamido-2-(2,5-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 3323182) has the molecular formula C19H15Cl2N3O4S and a molecular weight of 452.32 g/mol. Its IUPAC name is methyl 2-[6-acetamido-2-(2,5-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-acetamido-2-(2,5-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID3323182
Molecular FormulaC19H15Cl2N3O4S
Molecular Weight452.32 g/mol
Exact Mass451.02
IUPAC Namemethyl 2-[6-acetamido-2-(2,5-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C19H15Cl2N3O4S/c1-10(25)22-12-4-6-15-16(8-12)29-19(24(15)9-17(26)28-2)23-18(27)13-7-11(20)3-5-14(13)21/h3-8H,9H2,1-2H3,(H,22,25)/b23-19-
InChIKeyXGBFNDCJJWBBGZ-NMWGTECJSA-N
XLogP3.88
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.32
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4592349
methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 3269882
methyl 2-[6-acetamido-2-(2,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3485727
methyl 2-[6-acetamido-2-(furan-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 4146721
methyl 2-[6-acetamido-2-(3-methoxynaphthalene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4620098
ethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 3307311
methyl 2-[6-acetamido-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4127513
methyl 2-[6-acetamido-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4688753
methyl 2-(2,5-dichlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4638675
methyl 2-[2-(2,4-dichlorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4999888
methyl 2-[2-(2,5-dichlorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204780
methyl 2-[2-(2,5-dichlorobenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41204777

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-acetamido-2-(2,5-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-acetamido-2-(2,5-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 3323182) is methyl 2-[6-acetamido-2-(2,5-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-acetamido-2-(2,5-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-acetamido-2-(2,5-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of methyl 2-[6-acetamido-2-(2,5-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is XGBFNDCJJWBBGZ-NMWGTECJSA-N. The full InChI is InChI=1S/C19H15Cl2N3O4S/c1-10(25)22-12-4-6-15-16(8-12)29-19(24(15)9-17(26)28-2)23-18(27)13-7-11(20)3-5-14(13)21/h3-8H,9H2,1-2H3,(H,22,25)/b23-19-.
What are the key properties of methyl 2-[6-acetamido-2-(2,5-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-acetamido-2-(2,5-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 452.32 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-acetamido-2-(2,5-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3323182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).