3-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one

C22H21N5O3S2 — CID 3240703

IUPAC3-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
SMILESO=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)N1CCOCC1
InChIInChI=1S/C22H21N5O3S2/c28-20(25-10-12-30-13-11-25)15-31-21-24-23-19(27(21)16-6-2-1-3-7-16)14-26-17-8-4-5-9-18(17)32-22(26)29/h1-9H,10-15H2
InChIKeyFCEGKZSQUMFKRO-UHFFFAOYSA-N
MW467.58 g/mol
LogP2.64
Rot. Bonds6

About 3-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one

3-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (PubChem CID 3240703) has the molecular formula C22H21N5O3S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is 3-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
PubChem CID3240703
Molecular FormulaC22H21N5O3S2
Molecular Weight467.58 g/mol
Exact Mass467.11
IUPAC Name3-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
SMILESO=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)N1CCOCC1
InChIInChI=1S/C22H21N5O3S2/c28-20(25-10-12-30-13-11-25)15-31-21-24-23-19(27(21)16-6-2-1-3-7-16)14-26-17-8-4-5-9-18(17)32-22(26)29/h1-9H,10-15H2
InChIKeyFCEGKZSQUMFKRO-UHFFFAOYSA-N
XLogP2.64
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one with MolForge

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Related Compounds

1-({[5-(4-morpholinylmethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}acetyl)indoline
CID 2203116
4-({[4-phenyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)morpholine
CID 2203370
4-[(5-{[2-(4-methyl-1-piperidinyl)-2-oxoethyl]thio}-4-phenyl-4H-1,2,4-triazol-3-yl)methyl]morpholine
CID 2960451
ethyl 2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 5307201
3-((5-((2-(indolin-1-yl)-2-oxoethyl)thio)-4-methyl-4H-1,2,4-triazol-3-yl)methyl)benzo[d]thiazol-2(3H)-one
CID 5307245
2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-phenylacetamide
CID 5307439
3-((5-(isopropylthio)-4-phenyl-4H-1,2,4-triazol-3-yl)methyl)benzo[d]thiazol-2(3H)-one
CID 5307735
ethyl 2-(2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)acetate
CID 5307844
ethyl 4-(2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetyl)piperazine-1-carboxylate
CID 5308034
2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]thio]-N-(phenylmethyl)acetamide
CID 5308342
2-((5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4-phenethyl-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 5308352
Ethyl 2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 5308591

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (CID 3240703) is 3-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)N1CCOCC1.
What is the InChIKey of 3-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The InChIKey is FCEGKZSQUMFKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S2/c28-20(25-10-12-30-13-11-25)15-31-21-24-23-19(27(21)16-6-2-1-3-7-16)14-26-17-8-4-5-9-18(17)32-22(26)29/h1-9H,10-15H2.
What are the key properties of 3-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
3-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one has a molecular weight of 467.58 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 3240703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).