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

C15H11Cl2N3O5S3 — CID 5079178

IUPACmethyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C15H11Cl2N3O5S3/c1-25-12(21)6-20-9-3-2-7(28(18,23)24)4-10(9)26-15(20)19-14(22)8-5-11(16)27-13(8)17/h2-5H,6H2,1H3,(H2,18,23,24)/b19-15-
InChIKeyUYFZFKYKVUTMAC-CYVLTUHYSA-N
MW480.38 g/mol
LogP2.63
Rot. Bonds4

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

methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 5079178) has the molecular formula C15H11Cl2N3O5S3 and a molecular weight of 480.38 g/mol. Its IUPAC name is methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
PubChem CID5079178
Molecular FormulaC15H11Cl2N3O5S3
Molecular Weight480.38 g/mol
Exact Mass478.92
IUPAC Namemethyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C15H11Cl2N3O5S3/c1-25-12(21)6-20-9-3-2-7(28(18,23)24)4-10(9)26-15(20)19-14(22)8-5-11(16)27-13(8)17/h2-5H,6H2,1H3,(H2,18,23,24)/b19-15-
InChIKeyUYFZFKYKVUTMAC-CYVLTUHYSA-N
XLogP2.63
TPSA120.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (CID 5079178) is methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is UYFZFKYKVUTMAC-CYVLTUHYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O5S3/c1-25-12(21)6-20-9-3-2-7(28(18,23)24)4-10(9)26-15(20)19-14(22)8-5-11(16)27-13(8)17/h2-5H,6H2,1H3,(H2,18,23,24)/b19-15-.
What are the key properties of methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 480.38 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 5079178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).