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

C17H19N5O3S2 — CID 5308911

IUPAC3-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
SMILESCn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCOCC1
InChIInChI=1S/C17H19N5O3S2/c1-20-14(10-22-12-4-2-3-5-13(12)27-17(22)24)18-19-16(20)26-11-15(23)21-6-8-25-9-7-21/h2-5H,6-11H2,1H3
InChIKeyGVXNWNQXHAVHAP-UHFFFAOYSA-N
MW405.51 g/mol
LogP1.19
Rot. Bonds5

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

3-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (PubChem CID 5308911) has the molecular formula C17H19N5O3S2 and a molecular weight of 405.51 g/mol. Its IUPAC name is 3-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
PubChem CID5308911
Molecular FormulaC17H19N5O3S2
Molecular Weight405.51 g/mol
Exact Mass405.09
IUPAC Name3-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
SMILESCn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCOCC1
InChIInChI=1S/C17H19N5O3S2/c1-20-14(10-22-12-4-2-3-5-13(12)27-17(22)24)18-19-16(20)26-11-15(23)21-6-8-25-9-7-21/h2-5H,6-11H2,1H3
InChIKeyGVXNWNQXHAVHAP-UHFFFAOYSA-N
XLogP1.19
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (CID 5308911) is 3-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCOCC1.
What is the InChIKey of 3-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The InChIKey is GVXNWNQXHAVHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S2/c1-20-14(10-22-12-4-2-3-5-13(12)27-17(22)24)18-19-16(20)26-11-15(23)21-6-8-25-9-7-21/h2-5H,6-11H2,1H3.
What are the key properties of 3-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
3-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one has a molecular weight of 405.51 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 5308911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).