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

C15H13Cl2N3O4S3 — CID 3380930

IUPAC2,5-dichloro-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
SMILESCOCCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C15H13Cl2N3O4S3/c1-24-5-4-20-10-3-2-8(27(18,22)23)6-11(10)25-15(20)19-14(21)9-7-12(16)26-13(9)17/h2-3,6-7H,4-5H2,1H3,(H2,18,22,23)/b19-15-
InChIKeyBBSVTTSBLYVLGE-CYVLTUHYSA-N
MW466.39 g/mol
LogP3.11
Rot. Bonds5

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

2,5-dichloro-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide (PubChem CID 3380930) has the molecular formula C15H13Cl2N3O4S3 and a molecular weight of 466.39 g/mol. Its IUPAC name is 2,5-dichloro-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
PubChem CID3380930
Molecular FormulaC15H13Cl2N3O4S3
Molecular Weight466.39 g/mol
Exact Mass464.94
IUPAC Name2,5-dichloro-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
SMILESCOCCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C15H13Cl2N3O4S3/c1-24-5-4-20-10-3-2-8(27(18,22)23)6-11(10)25-15(20)19-14(21)9-7-12(16)26-13(9)17/h2-3,6-7H,4-5H2,1H3,(H2,18,22,23)/b19-15-
InChIKeyBBSVTTSBLYVLGE-CYVLTUHYSA-N
XLogP3.11
TPSA103.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide?
The IUPAC name of 2,5-dichloro-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide (CID 3380930) is 2,5-dichloro-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dichloro-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dichloro-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide is COCCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2,5-dichloro-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide?
The InChIKey is BBSVTTSBLYVLGE-CYVLTUHYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O4S3/c1-24-5-4-20-10-3-2-8(27(18,22)23)6-11(10)25-15(20)19-14(21)9-7-12(16)26-13(9)17/h2-3,6-7H,4-5H2,1H3,(H2,18,22,23)/b19-15-.
What are the key properties of 2,5-dichloro-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide?
2,5-dichloro-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide has a molecular weight of 466.39 g/mol, XLogP of 3.11, 5 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-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide is sourced from PubChem (CID 3380930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).