methyl 2-[6-methoxy-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazol-3-yl]acetate

C25H20N2O5S — CID 43940025

IUPACmethyl 2-[6-methoxy-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N\C(=O)C2c3ccccc3Oc3ccccc32)sc2cc(OC)ccc21
InChIInChI=1S/C25H20N2O5S/c1-30-15-11-12-18-21(13-15)33-25(27(18)14-22(28)31-2)26-24(29)23-16-7-3-5-9-19(16)32-20-10-6-4-8-17(20)23/h3-13,23H,14H2,1-2H3/b26-25+
InChIKeyPIBXIWBDWMBUCA-OCEACIFDSA-N
MW460.51 g/mol
LogP4.25
Rot. Bonds4

About methyl 2-[6-methoxy-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-methoxy-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 43940025) has the molecular formula C25H20N2O5S and a molecular weight of 460.51 g/mol. Its IUPAC name is methyl 2-[6-methoxy-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-methoxy-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazol-3-yl]acetate
PubChem CID43940025
Molecular FormulaC25H20N2O5S
Molecular Weight460.51 g/mol
Exact Mass460.11
IUPAC Namemethyl 2-[6-methoxy-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N\C(=O)C2c3ccccc3Oc3ccccc32)sc2cc(OC)ccc21
InChIInChI=1S/C25H20N2O5S/c1-30-15-11-12-18-21(13-15)33-25(27(18)14-22(28)31-2)26-24(29)23-16-7-3-5-9-19(16)32-20-10-6-4-8-17(20)23/h3-13,23H,14H2,1-2H3/b26-25+
InChIKeyPIBXIWBDWMBUCA-OCEACIFDSA-N
XLogP4.25
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[6-methoxy-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[6-(9H-xanthene-9-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 43940217
methyl 3-prop-2-enyl-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazole-6-carboxylate
CID 43942617
methyl 2-[2-(2-chlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 3389969
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide
CID 43944971
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide
CID 43979595
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide
CID 43945499
methyl 2-(6-methoxy-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
CID 3650724
methyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 3349289
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-9H-xanthene-9-carboxamide
CID 43937479
methyl 2-[6-methoxy-2-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941053
methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 3269882
methyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43941039

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-methoxy-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-methoxy-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazol-3-yl]acetate (CID 43940025) is methyl 2-[6-methoxy-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-methoxy-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-methoxy-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N\C(=O)C2c3ccccc3Oc3ccccc32)sc2cc(OC)ccc21.
What is the InChIKey of methyl 2-[6-methoxy-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The InChIKey is PIBXIWBDWMBUCA-OCEACIFDSA-N. The full InChI is InChI=1S/C25H20N2O5S/c1-30-15-11-12-18-21(13-15)33-25(27(18)14-22(28)31-2)26-24(29)23-16-7-3-5-9-19(16)32-20-10-6-4-8-17(20)23/h3-13,23H,14H2,1-2H3/b26-25+.
What are the key properties of methyl 2-[6-methoxy-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-methoxy-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 460.51 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-methoxy-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43940025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).