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

C24H20FN3O3S2 — CID 4564783

IUPAC4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(F)ccc21
InChIInChI=1S/C24H20FN3O3S2/c1-27-21-13-10-18(25)15-22(21)32-24(27)26-23(29)17-8-11-19(12-9-17)33(30,31)28-14-4-6-16-5-2-3-7-20(16)28/h2-3,5,7-13,15H,4,6,14H2,1H3/b26-24+
InChIKeyYYVXZQHBBBKDRV-SHHOIMCASA-N
MW481.57 g/mol
LogP4.26
Rot. Bonds3

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

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4564783) has the molecular formula C24H20FN3O3S2 and a molecular weight of 481.57 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID4564783
Molecular FormulaC24H20FN3O3S2
Molecular Weight481.57 g/mol
Exact Mass481.09
IUPAC Name4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(F)ccc21
InChIInChI=1S/C24H20FN3O3S2/c1-27-21-13-10-18(25)15-22(21)32-24(27)26-23(29)17-8-11-19(12-9-17)33(30,31)28-14-4-6-16-5-2-3-7-20(16)28/h2-3,5,7-13,15H,4,6,14H2,1H3/b26-24+
InChIKeyYYVXZQHBBBKDRV-SHHOIMCASA-N
XLogP4.26
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 4170024
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 4071909
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5082137
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 3248408
methyl 2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3633216
methyl 2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 3459556
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]benzamide
CID 4187857
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885515
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41057091
N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 3506669
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 3347992
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41048133

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide (CID 4564783) is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide is Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(F)ccc21.
What is the InChIKey of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is YYVXZQHBBBKDRV-SHHOIMCASA-N. The full InChI is InChI=1S/C24H20FN3O3S2/c1-27-21-13-10-18(25)15-22(21)32-24(27)26-23(29)17-8-11-19(12-9-17)33(30,31)28-14-4-6-16-5-2-3-7-20(16)28/h2-3,5,7-13,15H,4,6,14H2,1H3/b26-24+.
What are the key properties of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 481.57 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4564783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).