methyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

C16H17N5O3S — CID 43940814

IUPACmethyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cn2cncn2)sc2c(C)cc(C)cc21
InChIInChI=1S/C16H17N5O3S/c1-10-4-11(2)15-12(5-10)21(7-14(23)24-3)16(25-15)19-13(22)6-20-9-17-8-18-20/h4-5,8-9H,6-7H2,1-3H3/b19-16-
InChIKeyVEIATWBYSPASSZ-MNDPQUGUSA-N
MW359.41 g/mol
LogP1.21
Rot. Bonds4

About methyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43940814) has the molecular formula C16H17N5O3S and a molecular weight of 359.41 g/mol. Its IUPAC name is methyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID43940814
Molecular FormulaC16H17N5O3S
Molecular Weight359.41 g/mol
Exact Mass359.11
IUPAC Namemethyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cn2cncn2)sc2c(C)cc(C)cc21
InChIInChI=1S/C16H17N5O3S/c1-10-4-11(2)15-12(5-10)21(7-14(23)24-3)16(25-15)19-13(22)6-20-9-17-8-18-20/h4-5,8-9H,6-7H2,1-3H3/b19-16-
InChIKeyVEIATWBYSPASSZ-MNDPQUGUSA-N
XLogP1.21
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 43940814) is methyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)Cn2cncn2)sc2c(C)cc(C)cc21.
What is the InChIKey of methyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is VEIATWBYSPASSZ-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H17N5O3S/c1-10-4-11(2)15-12(5-10)21(7-14(23)24-3)16(25-15)19-13(22)6-20-9-17-8-18-20/h4-5,8-9H,6-7H2,1-3H3/b19-16-.
What are the key properties of methyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 359.41 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43940814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).