N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide

C25H18N2O2S — CID 43944971

IUPACN-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide
SMILESC#CCn1/c(=N\C(=O)C2c3ccccc3Oc3ccccc32)sc2cc(C)ccc21
InChIInChI=1S/C25H18N2O2S/c1-3-14-27-19-13-12-16(2)15-22(19)30-25(27)26-24(28)23-17-8-4-6-10-20(17)29-21-11-7-5-9-18(21)23/h1,4-13,15,23H,14H2,2H3/b26-25+
InChIKeyBJAGCAGQXGWJDA-OCEACIFDSA-N
MW410.50 g/mol
LogP5.01
Rot. Bonds2

About N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide

N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide (PubChem CID 43944971) has the molecular formula C25H18N2O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide
PubChem CID43944971
Molecular FormulaC25H18N2O2S
Molecular Weight410.50 g/mol
Exact Mass410.11
IUPAC NameN-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide
SMILESC#CCn1/c(=N\C(=O)C2c3ccccc3Oc3ccccc32)sc2cc(C)ccc21
InChIInChI=1S/C25H18N2O2S/c1-3-14-27-19-13-12-16(2)15-22(19)30-25(27)26-24(28)23-17-8-4-6-10-20(17)29-21-11-7-5-9-18(21)23/h1,4-13,15,23H,14H2,2H3/b26-25+
InChIKeyBJAGCAGQXGWJDA-OCEACIFDSA-N
XLogP5.01
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide
CID 43945499
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-9H-xanthene-9-carboxamide
CID 43937479
methyl 2-[6-methoxy-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43940025
methyl 3-prop-2-enyl-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazole-6-carboxylate
CID 43942617
2-(2,5-dimethylphenyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41342685
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43945785
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide
CID 43979595
N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43978364
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4107928
methyl 2-[6-(9H-xanthene-9-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 43940217
1-(4-methylphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924267
3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079538

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide?
The IUPAC name of N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide (CID 43944971) is N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide?
The canonical SMILES for N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide is C#CCn1/c(=N\C(=O)C2c3ccccc3Oc3ccccc32)sc2cc(C)ccc21.
What is the InChIKey of N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide?
The InChIKey is BJAGCAGQXGWJDA-OCEACIFDSA-N. The full InChI is InChI=1S/C25H18N2O2S/c1-3-14-27-19-13-12-16(2)15-22(19)30-25(27)26-24(28)23-17-8-4-6-10-20(17)29-21-11-7-5-9-18(21)23/h1,4-13,15,23H,14H2,2H3/b26-25+.
What are the key properties of N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide?
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide is sourced from PubChem (CID 43944971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).