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

C26H22N4O5S3 — CID 3410430

IUPAC4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C26H22N4O5S3/c1-2-15-29-23-14-13-21(37(27,32)33)17-24(23)36-26(29)28-25(31)19-9-11-20(12-10-19)38(34,35)30-16-5-7-18-6-3-4-8-22(18)30/h1,3-4,6,8-14,17H,5,7,15-16H2,(H2,27,32,33)/b28-26+
InChIKeyWZHVTTKOXSYOGB-BYCLXTJYSA-N
MW566.69 g/mol
LogP2.87
Rot. Bonds5

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

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 3410430) has the molecular formula C26H22N4O5S3 and a molecular weight of 566.69 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID3410430
Molecular FormulaC26H22N4O5S3
Molecular Weight566.69 g/mol
Exact Mass566.08
IUPAC Name4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C26H22N4O5S3/c1-2-15-29-23-14-13-21(37(27,32)33)17-24(23)36-26(29)28-25(31)19-9-11-20(12-10-19)38(34,35)30-16-5-7-18-6-3-4-8-22(18)30/h1,3-4,6,8-14,17H,5,7,15-16H2,(H2,27,32,33)/b28-26+
InChIKeyWZHVTTKOXSYOGB-BYCLXTJYSA-N
XLogP2.87
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 ≤ 52.87
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-2H-quinolin-1-ylsulfonyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide (CID 3410430) is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-(3,4-dihydro-2H-quinolin-1-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)N3CCCc4ccccc43)cc2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is WZHVTTKOXSYOGB-BYCLXTJYSA-N. The full InChI is InChI=1S/C26H22N4O5S3/c1-2-15-29-23-14-13-21(37(27,32)33)17-24(23)36-26(29)28-25(31)19-9-11-20(12-10-19)38(34,35)30-16-5-7-18-6-3-4-8-22(18)30/h1,3-4,6,8-14,17H,5,7,15-16H2,(H2,27,32,33)/b28-26+.
What are the key properties of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?
4-(3,4-dihydro-2H-quinolin-1-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 2.87, 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-2H-quinolin-1-ylsulfonyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 3410430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).