methyl 2-[6-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

C15H15N5O3S — CID 43940868

IUPACmethyl 2-[6-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cn2cncn2)sc2cc(C)ccc21
InChIInChI=1S/C15H15N5O3S/c1-10-3-4-11-12(5-10)24-15(20(11)7-14(22)23-2)18-13(21)6-19-9-16-8-17-19/h3-5,8-9H,6-7H2,1-2H3/b18-15-
InChIKeyCWDORFHKJBJRKD-SDXDJHTJSA-N
MW345.38 g/mol
LogP0.90
Rot. Bonds4

About methyl 2-[6-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43940868) has the molecular formula C15H15N5O3S and a molecular weight of 345.38 g/mol. Its IUPAC name is methyl 2-[6-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID43940868
Molecular FormulaC15H15N5O3S
Molecular Weight345.38 g/mol
Exact Mass345.09
IUPAC Namemethyl 2-[6-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cn2cncn2)sc2cc(C)ccc21
InChIInChI=1S/C15H15N5O3S/c1-10-3-4-11-12(5-10)24-15(20(11)7-14(22)23-2)18-13(21)6-19-9-16-8-17-19/h3-5,8-9H,6-7H2,1-2H3/b18-15-
InChIKeyCWDORFHKJBJRKD-SDXDJHTJSA-N
XLogP0.90
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 43940868) is methyl 2-[6-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-methyl-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)sc2cc(C)ccc21.
What is the InChIKey of methyl 2-[6-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is CWDORFHKJBJRKD-SDXDJHTJSA-N. The full InChI is InChI=1S/C15H15N5O3S/c1-10-3-4-11-12(5-10)24-15(20(11)7-14(22)23-2)18-13(21)6-19-9-16-8-17-19/h3-5,8-9H,6-7H2,1-2H3/b18-15-.
What are the key properties of methyl 2-[6-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 345.38 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43940868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).