2-chloro-N-[3-(3-fluorophenyl)-8-methyl-2,4-dihydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide

C26H20ClFN6OS — CID 122473003

IUPAC2-chloro-N-[3-(3-fluorophenyl)-8-methyl-2,4-dihydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc2c(c1)nc1n2CC(NC(=O)c2ccc(-n3cnnc3)cc2Cl)(c2cccc(F)c2)CS1
InChIInChI=1S/C26H20ClFN6OS/c1-16-5-8-23-22(9-16)31-25-34(23)12-26(13-36-25,17-3-2-4-18(28)10-17)32-24(35)20-7-6-19(11-21(20)27)33-14-29-30-15-33/h2-11,14-15H,12-13H2,1H3,(H,32,35)
InChIKeyNWSYDYWYKGMDMO-UHFFFAOYSA-N
MW519.01 g/mol
LogP5.15
Rot. Bonds4

About 2-chloro-N-[3-(3-fluorophenyl)-8-methyl-2,4-dihydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide

2-chloro-N-[3-(3-fluorophenyl)-8-methyl-2,4-dihydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 122473003) has the molecular formula C26H20ClFN6OS and a molecular weight of 519.01 g/mol. Its IUPAC name is 2-chloro-N-[3-(3-fluorophenyl)-8-methyl-2,4-dihydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(3-fluorophenyl)-8-methyl-2,4-dihydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID122473003
Molecular FormulaC26H20ClFN6OS
Molecular Weight519.01 g/mol
Exact Mass518.11
IUPAC Name2-chloro-N-[3-(3-fluorophenyl)-8-methyl-2,4-dihydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc2c(c1)nc1n2CC(NC(=O)c2ccc(-n3cnnc3)cc2Cl)(c2cccc(F)c2)CS1
InChIInChI=1S/C26H20ClFN6OS/c1-16-5-8-23-22(9-16)31-25-34(23)12-26(13-36-25,17-3-2-4-18(28)10-17)32-24(35)20-7-6-19(11-21(20)27)33-14-29-30-15-33/h2-11,14-15H,12-13H2,1H3,(H,32,35)
InChIKeyNWSYDYWYKGMDMO-UHFFFAOYSA-N
XLogP5.15
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.01
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-chloro-N-[3-(3-fluorophenyl)-8-methyl-2,4-dihydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(3-fluorophenyl)-8-methyl-2,4-dihydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-chloro-N-[3-(3-fluorophenyl)-8-methyl-2,4-dihydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide (CID 122473003) is 2-chloro-N-[3-(3-fluorophenyl)-8-methyl-2,4-dihydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[3-(3-fluorophenyl)-8-methyl-2,4-dihydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-[3-(3-fluorophenyl)-8-methyl-2,4-dihydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide is Cc1ccc2c(c1)nc1n2CC(NC(=O)c2ccc(-n3cnnc3)cc2Cl)(c2cccc(F)c2)CS1.
What is the InChIKey of 2-chloro-N-[3-(3-fluorophenyl)-8-methyl-2,4-dihydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is NWSYDYWYKGMDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN6OS/c1-16-5-8-23-22(9-16)31-25-34(23)12-26(13-36-25,17-3-2-4-18(28)10-17)32-24(35)20-7-6-19(11-21(20)27)33-14-29-30-15-33/h2-11,14-15H,12-13H2,1H3,(H,32,35).
What are the key properties of 2-chloro-N-[3-(3-fluorophenyl)-8-methyl-2,4-dihydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide?
2-chloro-N-[3-(3-fluorophenyl)-8-methyl-2,4-dihydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 519.01 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(3-fluorophenyl)-8-methyl-2,4-dihydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 122473003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).