methyl 3-prop-2-enyl-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazole-6-carboxylate

C26H20N2O4S — CID 43942617

IUPACmethyl 3-prop-2-enyl-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1/c(=N\C(=O)C2c3ccccc3Oc3ccccc32)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C26H20N2O4S/c1-3-14-28-19-13-12-16(25(30)31-2)15-22(19)33-26(28)27-24(29)23-17-8-4-6-10-20(17)32-21-11-7-5-9-18(21)23/h3-13,15,23H,1,14H2,2H3/b27-26+
InChIKeyGUIZLTMZCFEDEO-CYYJNZCTSA-N
MW456.52 g/mol
LogP5.04
Rot. Bonds4

About methyl 3-prop-2-enyl-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazole-6-carboxylate

methyl 3-prop-2-enyl-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazole-6-carboxylate (PubChem CID 43942617) has the molecular formula C26H20N2O4S and a molecular weight of 456.52 g/mol. Its IUPAC name is methyl 3-prop-2-enyl-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-prop-2-enyl-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazole-6-carboxylate
PubChem CID43942617
Molecular FormulaC26H20N2O4S
Molecular Weight456.52 g/mol
Exact Mass456.11
IUPAC Namemethyl 3-prop-2-enyl-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1/c(=N\C(=O)C2c3ccccc3Oc3ccccc32)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C26H20N2O4S/c1-3-14-28-19-13-12-16(25(30)31-2)15-22(19)33-26(28)27-24(29)23-17-8-4-6-10-20(17)32-21-11-7-5-9-18(21)23/h3-13,15,23H,1,14H2,2H3/b27-26+
InChIKeyGUIZLTMZCFEDEO-CYYJNZCTSA-N
XLogP5.04
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide
CID 43979595
methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 7141470
methyl 2-[6-methoxy-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43940025
methyl 2-(4-bromobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 5103871
methyl 2-(3,5-dimethylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 43942597
methyl 2-(benzenesulfonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 40849394
methyl 2-pentanoylimino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4216620
methyl 2-(4-tert-butylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4530838
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide
CID 43944971
methyl 2-[6-(9H-xanthene-9-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 43940217
methyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 41108087
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-9H-xanthene-9-carboxamide
CID 43937479

Frequently Asked Questions

What is the IUPAC name of methyl 3-prop-2-enyl-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-prop-2-enyl-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazole-6-carboxylate (CID 43942617) is methyl 3-prop-2-enyl-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-prop-2-enyl-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-prop-2-enyl-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazole-6-carboxylate is C=CCn1/c(=N\C(=O)C2c3ccccc3Oc3ccccc32)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 3-prop-2-enyl-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is GUIZLTMZCFEDEO-CYYJNZCTSA-N. The full InChI is InChI=1S/C26H20N2O4S/c1-3-14-28-19-13-12-16(25(30)31-2)15-22(19)33-26(28)27-24(29)23-17-8-4-6-10-20(17)32-21-11-7-5-9-18(21)23/h3-13,15,23H,1,14H2,2H3/b27-26+.
What are the key properties of methyl 3-prop-2-enyl-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazole-6-carboxylate?
methyl 3-prop-2-enyl-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-prop-2-enyl-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 43942617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).