ethyl 4-hydroxy-2-methyl-7-[(6-sulfamoyl-1,3-benzothiazol-2-yl)diazenyl]-1-benzothiophene-6-carboxylate

C19H16N4O5S3 — CID 137250904

IUPACethyl 4-hydroxy-2-methyl-7-[(6-sulfamoyl-1,3-benzothiazol-2-yl)diazenyl]-1-benzothiophene-6-carboxylate
SMILESCCOC(=O)c1cc(O)c2cc(C)sc2c1/N=N/c1nc2ccc(S(N)(=O)=O)cc2s1
InChIInChI=1S/C19H16N4O5S3/c1-3-28-18(25)12-8-14(24)11-6-9(2)29-17(11)16(12)22-23-19-21-13-5-4-10(31(20,26)27)7-15(13)30-19/h4-8,24H,3H2,1-2H3,(H2,20,26,27)/b23-22+
InChIKeyHEIXKNBKBCVWSY-GHVJWSGMSA-N
MW476.56 g/mol
LogP4.76
Rot. Bonds5

About ethyl 4-hydroxy-2-methyl-7-[(6-sulfamoyl-1,3-benzothiazol-2-yl)diazenyl]-1-benzothiophene-6-carboxylate

ethyl 4-hydroxy-2-methyl-7-[(6-sulfamoyl-1,3-benzothiazol-2-yl)diazenyl]-1-benzothiophene-6-carboxylate (PubChem CID 137250904) has the molecular formula C19H16N4O5S3 and a molecular weight of 476.56 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-methyl-7-[(6-sulfamoyl-1,3-benzothiazol-2-yl)diazenyl]-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-methyl-7-[(6-sulfamoyl-1,3-benzothiazol-2-yl)diazenyl]-1-benzothiophene-6-carboxylate
PubChem CID137250904
Molecular FormulaC19H16N4O5S3
Molecular Weight476.56 g/mol
Exact Mass476.03
IUPAC Nameethyl 4-hydroxy-2-methyl-7-[(6-sulfamoyl-1,3-benzothiazol-2-yl)diazenyl]-1-benzothiophene-6-carboxylate
SMILESCCOC(=O)c1cc(O)c2cc(C)sc2c1/N=N/c1nc2ccc(S(N)(=O)=O)cc2s1
InChIInChI=1S/C19H16N4O5S3/c1-3-28-18(25)12-8-14(24)11-6-9(2)29-17(11)16(12)22-23-19-21-13-5-4-10(31(20,26)27)7-15(13)30-19/h4-8,24H,3H2,1-2H3,(H2,20,26,27)/b23-22+
InChIKeyHEIXKNBKBCVWSY-GHVJWSGMSA-N
XLogP4.76
TPSA144.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-methyl-7-[(6-sulfamoyl-1,3-benzothiazol-2-yl)diazenyl]-1-benzothiophene-6-carboxylate?
The IUPAC name of ethyl 4-hydroxy-2-methyl-7-[(6-sulfamoyl-1,3-benzothiazol-2-yl)diazenyl]-1-benzothiophene-6-carboxylate (CID 137250904) is ethyl 4-hydroxy-2-methyl-7-[(6-sulfamoyl-1,3-benzothiazol-2-yl)diazenyl]-1-benzothiophene-6-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-2-methyl-7-[(6-sulfamoyl-1,3-benzothiazol-2-yl)diazenyl]-1-benzothiophene-6-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-2-methyl-7-[(6-sulfamoyl-1,3-benzothiazol-2-yl)diazenyl]-1-benzothiophene-6-carboxylate is CCOC(=O)c1cc(O)c2cc(C)sc2c1/N=N/c1nc2ccc(S(N)(=O)=O)cc2s1.
What is the InChIKey of ethyl 4-hydroxy-2-methyl-7-[(6-sulfamoyl-1,3-benzothiazol-2-yl)diazenyl]-1-benzothiophene-6-carboxylate?
The InChIKey is HEIXKNBKBCVWSY-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H16N4O5S3/c1-3-28-18(25)12-8-14(24)11-6-9(2)29-17(11)16(12)22-23-19-21-13-5-4-10(31(20,26)27)7-15(13)30-19/h4-8,24H,3H2,1-2H3,(H2,20,26,27)/b23-22+.
What are the key properties of ethyl 4-hydroxy-2-methyl-7-[(6-sulfamoyl-1,3-benzothiazol-2-yl)diazenyl]-1-benzothiophene-6-carboxylate?
ethyl 4-hydroxy-2-methyl-7-[(6-sulfamoyl-1,3-benzothiazol-2-yl)diazenyl]-1-benzothiophene-6-carboxylate has a molecular weight of 476.56 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-methyl-7-[(6-sulfamoyl-1,3-benzothiazol-2-yl)diazenyl]-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 137250904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).