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

C17H19N5O3S — CID 43940841

IUPACethyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)Cn2cncn2)sc2c(C)cc(C)cc21
InChIInChI=1S/C17H19N5O3S/c1-4-25-15(24)8-22-13-6-11(2)5-12(3)16(13)26-17(22)20-14(23)7-21-10-18-9-19-21/h5-6,9-10H,4,7-8H2,1-3H3/b20-17-
InChIKeyVDSCXBRVVNEOBA-JZJYNLBNSA-N
MW373.44 g/mol
LogP1.60
Rot. Bonds5

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

ethyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43940841) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is ethyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID43940841
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Nameethyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)Cn2cncn2)sc2c(C)cc(C)cc21
InChIInChI=1S/C17H19N5O3S/c1-4-25-15(24)8-22-13-6-11(2)5-12(3)16(13)26-17(22)20-14(23)7-21-10-18-9-19-21/h5-6,9-10H,4,7-8H2,1-3H3/b20-17-
InChIKeyVDSCXBRVVNEOBA-JZJYNLBNSA-N
XLogP1.60
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 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 ethyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 43940841) is ethyl 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 ethyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)Cn2cncn2)sc2c(C)cc(C)cc21.
What is the InChIKey of ethyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is VDSCXBRVVNEOBA-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-4-25-15(24)8-22-13-6-11(2)5-12(3)16(13)26-17(22)20-14(23)7-21-10-18-9-19-21/h5-6,9-10H,4,7-8H2,1-3H3/b20-17-.
What are the key properties of ethyl 2-[5,7-dimethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
ethyl 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 373.44 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 43940841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).