4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide

C25H23N3O5S3 — CID 3397067

IUPAC4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C25H23N3O5S3/c1-27-22-14-13-20(35(2,30)31)16-23(22)34-25(27)26-24(29)18-9-11-19(12-10-18)36(32,33)28-15-5-7-17-6-3-4-8-21(17)28/h3-4,6,8-14,16H,5,7,15H2,1-2H3/b26-25+
InChIKeyKEERFJIDEVXFQX-OCEACIFDSA-N
MW541.68 g/mol
LogP3.53
Rot. Bonds4

About 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 3397067) has the molecular formula C25H23N3O5S3 and a molecular weight of 541.68 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID3397067
Molecular FormulaC25H23N3O5S3
Molecular Weight541.68 g/mol
Exact Mass541.08
IUPAC Name4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C25H23N3O5S3/c1-27-22-14-13-20(35(2,30)31)16-23(22)34-25(27)26-24(29)18-9-11-19(12-10-18)36(32,33)28-15-5-7-17-6-3-4-8-21(17)28/h3-4,6,8-14,16H,5,7,15H2,1-2H3/b26-25+
InChIKeyKEERFJIDEVXFQX-OCEACIFDSA-N
XLogP3.53
TPSA105.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.68
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide (CID 3397067) is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide is Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is KEERFJIDEVXFQX-OCEACIFDSA-N. The full InChI is InChI=1S/C25H23N3O5S3/c1-27-22-14-13-20(35(2,30)31)16-23(22)34-25(27)26-24(29)18-9-11-19(12-10-18)36(32,33)28-15-5-7-17-6-3-4-8-21(17)28/h3-4,6,8-14,16H,5,7,15H2,1-2H3/b26-25+.
What are the key properties of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide?
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 541.68 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 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-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 3397067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).