4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide

C26H22N4O5S3 — CID 4656182

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C26H22N4O5S3/c1-2-14-30-23-12-11-22(37(27,32)33)16-24(23)36-26(30)28-25(31)19-7-9-21(10-8-19)38(34,35)29-15-13-18-5-3-4-6-20(18)17-29/h1,3-12,16H,13-15,17H2,(H2,27,32,33)/b28-26-
InChIKeyWTVJZMIODVQLNU-SGEDCAFJSA-N
MW566.69 g/mol
LogP2.47
Rot. Bonds5

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4656182) has the molecular formula C26H22N4O5S3 and a molecular weight of 566.69 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID4656182
Molecular FormulaC26H22N4O5S3
Molecular Weight566.69 g/mol
Exact Mass566.08
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C26H22N4O5S3/c1-2-14-30-23-12-11-22(37(27,32)33)16-24(23)36-26(30)28-25(31)19-7-9-21(10-8-19)38(34,35)29-15-13-18-5-3-4-6-20(18)17-29/h1,3-12,16H,13-15,17H2,(H2,27,32,33)/b28-26-
InChIKeyWTVJZMIODVQLNU-SGEDCAFJSA-N
XLogP2.47
TPSA131.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.69
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide (CID 4656182) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is WTVJZMIODVQLNU-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H22N4O5S3/c1-2-14-30-23-12-11-22(37(27,32)33)16-24(23)36-26(30)28-25(31)19-7-9-21(10-8-19)38(34,35)29-15-13-18-5-3-4-6-20(18)17-29/h1,3-12,16H,13-15,17H2,(H2,27,32,33)/b28-26-.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 566.69 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4656182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).