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

C18H21N5O3S — CID 43941382

IUPACmethyl 2-[6-butyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCCCc1ccc2c(c1)s/c(=N\C(=O)Cn1cncn1)n2CC(=O)OC
InChIInChI=1S/C18H21N5O3S/c1-3-4-5-13-6-7-14-15(8-13)27-18(23(14)10-17(25)26-2)21-16(24)9-22-12-19-11-20-22/h6-8,11-12H,3-5,9-10H2,1-2H3/b21-18-
InChIKeyXYRCKUQHRXFYNU-UZYVYHOESA-N
MW387.47 g/mol
LogP1.94
Rot. Bonds7

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

methyl 2-[6-butyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941382) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is methyl 2-[6-butyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-butyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID43941382
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Namemethyl 2-[6-butyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCCCc1ccc2c(c1)s/c(=N\C(=O)Cn1cncn1)n2CC(=O)OC
InChIInChI=1S/C18H21N5O3S/c1-3-4-5-13-6-7-14-15(8-13)27-18(23(14)10-17(25)26-2)21-16(24)9-22-12-19-11-20-22/h6-8,11-12H,3-5,9-10H2,1-2H3/b21-18-
InChIKeyXYRCKUQHRXFYNU-UZYVYHOESA-N
XLogP1.94
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[6-butyl-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-[6-butyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-butyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 43941382) is methyl 2-[6-butyl-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-butyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-butyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is CCCCc1ccc2c(c1)s/c(=N\C(=O)Cn1cncn1)n2CC(=O)OC.
What is the InChIKey of methyl 2-[6-butyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is XYRCKUQHRXFYNU-UZYVYHOESA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-3-4-5-13-6-7-14-15(8-13)27-18(23(14)10-17(25)26-2)21-16(24)9-22-12-19-11-20-22/h6-8,11-12H,3-5,9-10H2,1-2H3/b21-18-.
What are the key properties of methyl 2-[6-butyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-butyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 387.47 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-butyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).