2,5-dichloro-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide

C16H15Cl2N3O4S3 — CID 4142608

IUPAC2,5-dichloro-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C16H15Cl2N3O4S3/c1-2-25-6-5-21-11-4-3-9(28(19,23)24)7-12(11)26-16(21)20-15(22)10-8-13(17)27-14(10)18/h3-4,7-8H,2,5-6H2,1H3,(H2,19,23,24)/b20-16-
InChIKeyRWTJBAJUMGQDBV-SILNSSARSA-N
MW480.42 g/mol
LogP3.50
Rot. Bonds6

About 2,5-dichloro-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide

2,5-dichloro-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide (PubChem CID 4142608) has the molecular formula C16H15Cl2N3O4S3 and a molecular weight of 480.42 g/mol. Its IUPAC name is 2,5-dichloro-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
PubChem CID4142608
Molecular FormulaC16H15Cl2N3O4S3
Molecular Weight480.42 g/mol
Exact Mass478.96
IUPAC Name2,5-dichloro-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C16H15Cl2N3O4S3/c1-2-25-6-5-21-11-4-3-9(28(19,23)24)7-12(11)26-16(21)20-15(22)10-8-13(17)27-14(10)18/h3-4,7-8H,2,5-6H2,1H3,(H2,19,23,24)/b20-16-
InChIKeyRWTJBAJUMGQDBV-SILNSSARSA-N
XLogP3.50
TPSA103.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide?
The IUPAC name of 2,5-dichloro-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide (CID 4142608) is 2,5-dichloro-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dichloro-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dichloro-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide is CCOCCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2,5-dichloro-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide?
The InChIKey is RWTJBAJUMGQDBV-SILNSSARSA-N. The full InChI is InChI=1S/C16H15Cl2N3O4S3/c1-2-25-6-5-21-11-4-3-9(28(19,23)24)7-12(11)26-16(21)20-15(22)10-8-13(17)27-14(10)18/h3-4,7-8H,2,5-6H2,1H3,(H2,19,23,24)/b20-16-.
What are the key properties of 2,5-dichloro-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide?
2,5-dichloro-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide has a molecular weight of 480.42 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide is sourced from PubChem (CID 4142608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).