N-(furan-2-ylmethyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H18F3N5O3S2 — CID 18553981

IUPACN-(furan-2-ylmethyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(C(F)(F)F)c1)NCc1ccco1
InChIInChI=1S/C24H18F3N5O3S2/c25-24(26,27)15-5-3-6-16(11-15)32-20(13-31-18-8-1-2-9-19(18)37-23(31)34)29-30-22(32)36-14-21(33)28-12-17-7-4-10-35-17/h1-11H,12-14H2,(H,28,33)
InChIKeyQMLUNPJTZXXOGA-UHFFFAOYSA-N
MW545.57 g/mol
LogP4.71
Rot. Bonds8

About N-(furan-2-ylmethyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(furan-2-ylmethyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 18553981) has the molecular formula C24H18F3N5O3S2 and a molecular weight of 545.57 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID18553981
Molecular FormulaC24H18F3N5O3S2
Molecular Weight545.57 g/mol
Exact Mass545.08
IUPAC NameN-(furan-2-ylmethyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(C(F)(F)F)c1)NCc1ccco1
InChIInChI=1S/C24H18F3N5O3S2/c25-24(26,27)15-5-3-6-16(11-15)32-20(13-31-18-8-1-2-9-19(18)37-23(31)34)29-30-22(32)36-14-21(33)28-12-17-7-4-10-35-17/h1-11H,12-14H2,(H,28,33)
InChIKeyQMLUNPJTZXXOGA-UHFFFAOYSA-N
XLogP4.71
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 6622758
N-(3-methylphenyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18553839
2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40622681
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 1206641
N-(furan-2-ylmethyl)-2-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83275899
N-(furan-2-ylmethyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2660206
N-(furan-2-ylmethyl)-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810978
2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 42731617
2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2919141
N-(furan-2-ylmethyl)-2-[[5-[(4-nitrophenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1301356
N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 44911791
2-fluoro-N-[[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910759

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 18553981) is N-(furan-2-ylmethyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(C(F)(F)F)c1)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QMLUNPJTZXXOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O3S2/c25-24(26,27)15-5-3-6-16(11-15)32-20(13-31-18-8-1-2-9-19(18)37-23(31)34)29-30-22(32)36-14-21(33)28-12-17-7-4-10-35-17/h1-11H,12-14H2,(H,28,33).
What are the key properties of N-(furan-2-ylmethyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 545.57 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 18553981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).