methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate

C16H12Cl2N2O4S2 — CID 41204898

IUPACmethyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cccc(OC)c21
InChIInChI=1S/C16H12Cl2N2O4S2/c1-23-9-4-3-5-10-13(9)20(7-12(21)24-2)16(25-10)19-15(22)8-6-11(17)26-14(8)18/h3-6H,7H2,1-2H3/b19-16-
InChIKeyXHAPQAHZNREIQP-MNDPQUGUSA-N
MW431.32 g/mol
LogP3.99
Rot. Bonds4

About methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204898) has the molecular formula C16H12Cl2N2O4S2 and a molecular weight of 431.32 g/mol. Its IUPAC name is methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID41204898
Molecular FormulaC16H12Cl2N2O4S2
Molecular Weight431.32 g/mol
Exact Mass429.96
IUPAC Namemethyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cccc(OC)c21
InChIInChI=1S/C16H12Cl2N2O4S2/c1-23-9-4-3-5-10-13(9)20(7-12(21)24-2)16(25-10)19-15(22)8-6-11(17)26-14(8)18/h3-6H,7H2,1-2H3/b19-16-
InChIKeyXHAPQAHZNREIQP-MNDPQUGUSA-N
XLogP3.99
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[4-chloro-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204902
methyl 2-[4-methoxy-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153753
2,5-dichloro-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide
CID 4055620
methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4564753
methyl 2-[2-(4-benzoylbenzoyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
CID 41204644
methyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204638
methyl 2-[2-(2,5-dichlorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204780
methyl 2-[4-ethoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153743
methyl 2-[5-chloro-2-(3-methoxynaphthalene-2-carbonyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41205120
methyl 2-[4-fluoro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4558143
methyl 2-(2-acetylimino-4-ethoxy-1,3-benzothiazol-3-yl)acetate
CID 7153575
methyl 2-[2-(4-acetylbenzoyl)imino-4-chloro-1,3-benzothiazol-3-yl]acetate
CID 7153650

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate (CID 41204898) is methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cccc(OC)c21.
What is the InChIKey of methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is XHAPQAHZNREIQP-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H12Cl2N2O4S2/c1-23-9-4-3-5-10-13(9)20(7-12(21)24-2)16(25-10)19-15(22)8-6-11(17)26-14(8)18/h3-6H,7H2,1-2H3/b19-16-.
What are the key properties of methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 431.32 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).