propan-2-yl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C18H21N5O2S2 — CID 653477

IUPACpropan-2-yl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc(CNc2nc(-c3ccccc3)cs2)n1C
InChIInChI=1S/C18H21N5O2S2/c1-12(2)25-16(24)11-27-18-22-21-15(23(18)3)9-19-17-20-14(10-26-17)13-7-5-4-6-8-13/h4-8,10,12H,9,11H2,1-3H3,(H,19,20)
InChIKeyHPSZSZORSKPTHS-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.59
Rot. Bonds8

About propan-2-yl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

propan-2-yl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 653477) has the molecular formula C18H21N5O2S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is propan-2-yl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID653477
Molecular FormulaC18H21N5O2S2
Molecular Weight403.53 g/mol
Exact Mass403.11
IUPAC Namepropan-2-yl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc(CNc2nc(-c3ccccc3)cs2)n1C
InChIInChI=1S/C18H21N5O2S2/c1-12(2)25-16(24)11-27-18-22-21-15(23(18)3)9-19-17-20-14(10-26-17)13-7-5-4-6-8-13/h4-8,10,12H,9,11H2,1-3H3,(H,19,20)
InChIKeyHPSZSZORSKPTHS-UHFFFAOYSA-N
XLogP3.59
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 653477) is propan-2-yl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CC(C)OC(=O)CSc1nnc(CNc2nc(-c3ccccc3)cs2)n1C.
What is the InChIKey of propan-2-yl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is HPSZSZORSKPTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S2/c1-12(2)25-16(24)11-27-18-22-21-15(23(18)3)9-19-17-20-14(10-26-17)13-7-5-4-6-8-13/h4-8,10,12H,9,11H2,1-3H3,(H,19,20).
What are the key properties of propan-2-yl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
propan-2-yl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 403.53 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 653477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).