4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide

C26H26N4O6S3 — CID 4192997

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C26H26N4O6S3/c1-36-15-14-30-23-11-10-22(38(27,32)33)16-24(23)37-26(30)28-25(31)19-6-8-21(9-7-19)39(34,35)29-13-12-18-4-2-3-5-20(18)17-29/h2-11,16H,12-15,17H2,1H3,(H2,27,32,33)/b28-26-
InChIKeyFKGOKFOYRUAKND-SGEDCAFJSA-N
MW586.72 g/mol
LogP2.48
Rot. Bonds7

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 4192997) has the molecular formula C26H26N4O6S3 and a molecular weight of 586.72 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID4192997
Molecular FormulaC26H26N4O6S3
Molecular Weight586.72 g/mol
Exact Mass586.10
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C26H26N4O6S3/c1-36-15-14-30-23-11-10-22(38(27,32)33)16-24(23)37-26(30)28-25(31)19-6-8-21(9-7-19)39(34,35)29-13-12-18-4-2-3-5-20(18)17-29/h2-11,16H,12-15,17H2,1H3,(H2,27,32,33)/b28-26-
InChIKeyFKGOKFOYRUAKND-SGEDCAFJSA-N
XLogP2.48
TPSA141.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.72
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide (CID 4192997) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide is COCCn1/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-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is FKGOKFOYRUAKND-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H26N4O6S3/c1-36-15-14-30-23-11-10-22(38(27,32)33)16-24(23)37-26(30)28-25(31)19-6-8-21(9-7-19)39(34,35)29-13-12-18-4-2-3-5-20(18)17-29/h2-11,16H,12-15,17H2,1H3,(H2,27,32,33)/b28-26-.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 586.72 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 4192997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).