N-[3-(3-chlorophenyl)-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide

C24H16ClFN4O2S — CID 10576642

IUPACN-[3-(3-chlorophenyl)-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide
SMILESO=C(NC1C(=O)n2c(nnc2-c2cccc(Cl)c2)SC1c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C24H16ClFN4O2S/c25-17-8-4-7-16(13-17)21-28-29-24-30(21)23(32)19(27-22(31)15-5-2-1-3-6-15)20(33-24)14-9-11-18(26)12-10-14/h1-13,19-20H,(H,27,31)
InChIKeyKXXCGMJMRIHWPO-UHFFFAOYSA-N
MW478.94 g/mol
LogP5.02
Rot. Bonds4

About N-[3-(3-chlorophenyl)-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide

N-[3-(3-chlorophenyl)-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide (PubChem CID 10576642) has the molecular formula C24H16ClFN4O2S and a molecular weight of 478.94 g/mol. Its IUPAC name is N-[3-(3-chlorophenyl)-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide.

Molecular Properties

Compound NameN-[3-(3-chlorophenyl)-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide
PubChem CID10576642
Molecular FormulaC24H16ClFN4O2S
Molecular Weight478.94 g/mol
Exact Mass478.07
IUPAC NameN-[3-(3-chlorophenyl)-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide
SMILESO=C(NC1C(=O)n2c(nnc2-c2cccc(Cl)c2)SC1c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C24H16ClFN4O2S/c25-17-8-4-7-16(13-17)21-28-29-24-30(21)23(32)19(27-22(31)15-5-2-1-3-6-15)20(33-24)14-9-11-18(26)12-10-14/h1-13,19-20H,(H,27,31)
InChIKeyKXXCGMJMRIHWPO-UHFFFAOYSA-N
XLogP5.02
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.94
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(6R,7R)-3-(2-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]acetamide
CID 10002705
N-[(5R,6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide
CID 10624666
N-[(5S,6S)-6-(4-chlorophenyl)-4-oxo-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-5-yl]benzamide
CID 23239070
N-[(2S,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]benzamide
CID 14648582
N-[7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-phenylbenzamide
CID 155424516
3-chloro-N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7563634
(7R)-2-(3-chlorophenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711283
N-[(5R,6R)-6-[4-(dimethylamino)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide
CID 15681514
N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 40596964
(4Z)-1-(3-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6614286
3-chloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42663226
3-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzoic acid
CID 117158435

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chlorophenyl)-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide?
The IUPAC name of N-[3-(3-chlorophenyl)-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide (CID 10576642) is N-[3-(3-chlorophenyl)-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide.
What is the SMILES notation for N-[3-(3-chlorophenyl)-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide?
The canonical SMILES for N-[3-(3-chlorophenyl)-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide is O=C(NC1C(=O)n2c(nnc2-c2cccc(Cl)c2)SC1c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of N-[3-(3-chlorophenyl)-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide?
The InChIKey is KXXCGMJMRIHWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN4O2S/c25-17-8-4-7-16(13-17)21-28-29-24-30(21)23(32)19(27-22(31)15-5-2-1-3-6-15)20(33-24)14-9-11-18(26)12-10-14/h1-13,19-20H,(H,27,31).
What are the key properties of N-[3-(3-chlorophenyl)-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide?
N-[3-(3-chlorophenyl)-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide has a molecular weight of 478.94 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chlorophenyl)-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide is sourced from PubChem (CID 10576642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).