methyl 2-[5,6-dimethoxy-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

C16H17N5O5S — CID 43979644

IUPACmethyl 2-[5,6-dimethoxy-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(OC)c(OC)cc21
InChIInChI=1S/C16H17N5O5S/c1-24-11-4-10-13(5-12(11)25-2)27-16(21(10)7-15(23)26-3)19-14(22)6-20-9-17-8-18-20/h4-5,8-9H,6-7H2,1-3H3/b19-16-
InChIKeyQUCLDQVSYYBDSZ-MNDPQUGUSA-N
MW391.41 g/mol
LogP0.61
Rot. Bonds6

About methyl 2-[5,6-dimethoxy-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[5,6-dimethoxy-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43979644) has the molecular formula C16H17N5O5S and a molecular weight of 391.41 g/mol. Its IUPAC name is methyl 2-[5,6-dimethoxy-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5,6-dimethoxy-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID43979644
Molecular FormulaC16H17N5O5S
Molecular Weight391.41 g/mol
Exact Mass391.10
IUPAC Namemethyl 2-[5,6-dimethoxy-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(OC)c(OC)cc21
InChIInChI=1S/C16H17N5O5S/c1-24-11-4-10-13(5-12(11)25-2)27-16(21(10)7-15(23)26-3)19-14(22)6-20-9-17-8-18-20/h4-5,8-9H,6-7H2,1-3H3/b19-16-
InChIKeyQUCLDQVSYYBDSZ-MNDPQUGUSA-N
XLogP0.61
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[5,6-dimethoxy-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[5,6-dimethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40509024
methyl 2-[5,6-dimethoxy-2-[2-(2-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43979487
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(1,2,4-triazol-1-yl)acetamide
CID 43938582
methyl 3-(2-methoxyethyl)-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 43938420
methyl 2-[5,6-dimethoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 41092381
ethyl 2-[6-nitro-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43941219
methyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41092427
methyl 2-[5,6-dimethoxy-2-[2-(3-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43979513
methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41126978
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-(1,2,4-triazol-1-yl)acetamide
CID 43938285
methyl 2-[2-(2-fluorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 40508978
methyl 2-[2-(furan-2-carbonylimino)-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 40508896

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5,6-dimethoxy-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[5,6-dimethoxy-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 43979644) is methyl 2-[5,6-dimethoxy-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5,6-dimethoxy-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[5,6-dimethoxy-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(OC)c(OC)cc21.
What is the InChIKey of methyl 2-[5,6-dimethoxy-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is QUCLDQVSYYBDSZ-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H17N5O5S/c1-24-11-4-10-13(5-12(11)25-2)27-16(21(10)7-15(23)26-3)19-14(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-[5,6-dimethoxy-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[5,6-dimethoxy-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 391.41 g/mol, XLogP of 0.61, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5,6-dimethoxy-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43979644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).