(3S)-3-[[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide

C13H18N4O2S3 — CID 9379777

IUPAC(3S)-3-[[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
SMILESCc1nc(CSc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)cs1
InChIInChI=1S/C13H18N4O2S3/c1-9-14-11(6-20-9)7-21-13-16-15-12(17(13)2)5-10-3-4-22(18,19)8-10/h6,10H,3-5,7-8H2,1-2H3/t10-/m1/s1
InChIKeySHVVMGFSXVUZKD-SNVBAGLBSA-N
MW358.51 g/mol
LogP1.85
Rot. Bonds5

About (3S)-3-[[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide

(3S)-3-[[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide (PubChem CID 9379777) has the molecular formula C13H18N4O2S3 and a molecular weight of 358.51 g/mol. Its IUPAC name is (3S)-3-[[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
PubChem CID9379777
Molecular FormulaC13H18N4O2S3
Molecular Weight358.51 g/mol
Exact Mass358.06
IUPAC Name(3S)-3-[[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
SMILESCc1nc(CSc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)cs1
InChIInChI=1S/C13H18N4O2S3/c1-9-14-11(6-20-9)7-21-13-16-15-12(17(13)2)5-10-3-4-22(18,19)8-10/h6,10H,3-5,7-8H2,1-2H3/t10-/m1/s1
InChIKeySHVVMGFSXVUZKD-SNVBAGLBSA-N
XLogP1.85
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide (CID 9379777) is (3S)-3-[[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide is Cc1nc(CSc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)cs1.
What is the InChIKey of (3S)-3-[[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is SHVVMGFSXVUZKD-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18N4O2S3/c1-9-14-11(6-20-9)7-21-13-16-15-12(17(13)2)5-10-3-4-22(18,19)8-10/h6,10H,3-5,7-8H2,1-2H3/t10-/m1/s1.
What are the key properties of (3S)-3-[[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
(3S)-3-[[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 358.51 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 9379777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).