methyl 2-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanyl]acetate

C18H18N6O4S2 — CID 16729271

IUPACmethyl 2-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(Cc2csc(NC(C)=O)n2)n1NC(=O)c1ccccc1
InChIInChI=1S/C18H18N6O4S2/c1-11(25)19-17-20-13(9-29-17)8-14-21-22-18(30-10-15(26)28-2)24(14)23-16(27)12-6-4-3-5-7-12/h3-7,9H,8,10H2,1-2H3,(H,23,27)(H,19,20,25)
InChIKeyWTXITEQXXBKUKS-UHFFFAOYSA-N
MW446.51 g/mol
LogP1.93
Rot. Bonds8

About methyl 2-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 16729271) has the molecular formula C18H18N6O4S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is methyl 2-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID16729271
Molecular FormulaC18H18N6O4S2
Molecular Weight446.51 g/mol
Exact Mass446.08
IUPAC Namemethyl 2-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(Cc2csc(NC(C)=O)n2)n1NC(=O)c1ccccc1
InChIInChI=1S/C18H18N6O4S2/c1-11(25)19-17-20-13(9-29-17)8-14-21-22-18(30-10-15(26)28-2)24(14)23-16(27)12-6-4-3-5-7-12/h3-7,9H,8,10H2,1-2H3,(H,23,27)(H,19,20,25)
InChIKeyWTXITEQXXBKUKS-UHFFFAOYSA-N
XLogP1.93
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 16729271) is methyl 2-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(Cc2csc(NC(C)=O)n2)n1NC(=O)c1ccccc1.
What is the InChIKey of methyl 2-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is WTXITEQXXBKUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4S2/c1-11(25)19-17-20-13(9-29-17)8-14-21-22-18(30-10-15(26)28-2)24(14)23-16(27)12-6-4-3-5-7-12/h3-7,9H,8,10H2,1-2H3,(H,23,27)(H,19,20,25).
What are the key properties of methyl 2-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 446.51 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 16729271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).