(5S)-2,2-dimethyl-5-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiomorpholin-3-one

C16H17N5OS2 — CID 97142968

IUPAC(5S)-2,2-dimethyl-5-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiomorpholin-3-one
SMILESCc1nc2ccc(-n3ncnc3[C@H]3CSC(C)(C)C(=O)N3)cc2s1
InChIInChI=1S/C16H17N5OS2/c1-9-19-11-5-4-10(6-13(11)24-9)21-14(17-8-18-21)12-7-23-16(2,3)15(22)20-12/h4-6,8,12H,7H2,1-3H3,(H,20,22)/t12-/m1/s1
InChIKeyRHMKZFUWOLABID-GFCCVEGCSA-N
MW359.48 g/mol
LogP2.87
Rot. Bonds2

About (5S)-2,2-dimethyl-5-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiomorpholin-3-one

(5S)-2,2-dimethyl-5-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiomorpholin-3-one (PubChem CID 97142968) has the molecular formula C16H17N5OS2 and a molecular weight of 359.48 g/mol. Its IUPAC name is (5S)-2,2-dimethyl-5-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiomorpholin-3-one.

Molecular Properties

Compound Name(5S)-2,2-dimethyl-5-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiomorpholin-3-one
PubChem CID97142968
Molecular FormulaC16H17N5OS2
Molecular Weight359.48 g/mol
Exact Mass359.09
IUPAC Name(5S)-2,2-dimethyl-5-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiomorpholin-3-one
SMILESCc1nc2ccc(-n3ncnc3[C@H]3CSC(C)(C)C(=O)N3)cc2s1
InChIInChI=1S/C16H17N5OS2/c1-9-19-11-5-4-10(6-13(11)24-9)21-14(17-8-18-21)12-7-23-16(2,3)15(22)20-12/h4-6,8,12H,7H2,1-3H3,(H,20,22)/t12-/m1/s1
InChIKeyRHMKZFUWOLABID-GFCCVEGCSA-N
XLogP2.87
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5S)-2,2-dimethyl-5-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiomorpholin-3-one?
The IUPAC name of (5S)-2,2-dimethyl-5-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiomorpholin-3-one (CID 97142968) is (5S)-2,2-dimethyl-5-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiomorpholin-3-one.
What is the SMILES notation for (5S)-2,2-dimethyl-5-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiomorpholin-3-one?
The canonical SMILES for (5S)-2,2-dimethyl-5-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiomorpholin-3-one is Cc1nc2ccc(-n3ncnc3[C@H]3CSC(C)(C)C(=O)N3)cc2s1.
What is the InChIKey of (5S)-2,2-dimethyl-5-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiomorpholin-3-one?
The InChIKey is RHMKZFUWOLABID-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17N5OS2/c1-9-19-11-5-4-10(6-13(11)24-9)21-14(17-8-18-21)12-7-23-16(2,3)15(22)20-12/h4-6,8,12H,7H2,1-3H3,(H,20,22)/t12-/m1/s1.
What are the key properties of (5S)-2,2-dimethyl-5-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiomorpholin-3-one?
(5S)-2,2-dimethyl-5-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiomorpholin-3-one has a molecular weight of 359.48 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,2-dimethyl-5-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiomorpholin-3-one is sourced from PubChem (CID 97142968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).