3,4,5-trimethoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide

C24H20N2O4S — CID 2151306

IUPAC3,4,5-trimethoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2c3ccccc3ccc21
InChIInChI=1S/C24H20N2O4S/c1-5-12-26-18-11-10-15-8-6-7-9-17(15)22(18)31-24(26)25-23(27)16-13-19(28-2)21(30-4)20(14-16)29-3/h1,6-11,13-14H,12H2,2-4H3/b25-24-
InChIKeyGSHILXJRXHAIOU-IZHYLOQSSA-N
MW432.50 g/mol
LogP4.26
Rot. Bonds5

About 3,4,5-trimethoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide

3,4,5-trimethoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide (PubChem CID 2151306) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
PubChem CID2151306
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name3,4,5-trimethoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2c3ccccc3ccc21
InChIInChI=1S/C24H20N2O4S/c1-5-12-26-18-11-10-15-8-6-7-9-17(15)22(18)31-24(26)25-23(27)16-13-19(28-2)21(30-4)20(14-16)29-3/h1,6-11,13-14H,12H2,2-4H3/b25-24-
InChIKeyGSHILXJRXHAIOU-IZHYLOQSSA-N
XLogP4.26
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trimethoxy-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3561451
3-pentoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 43946306
3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4056108
2-naphthalen-1-yl-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)acetamide
CID 43946435
2-oxo-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)chromene-3-carboxamide
CID 40885933
methyl 2-[2-(3,4,5-triethoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41205061
4-oxo-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)chromene-2-carboxamide
CID 40885929
2,6-dimethoxy-N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide
CID 41202013
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide
CID 40886103
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide
CID 3301758
(E)-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 40885938
methyl 2-[2-(3-methylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41204527

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide (CID 2151306) is 3,4,5-trimethoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2c3ccccc3ccc21.
What is the InChIKey of 3,4,5-trimethoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide?
The InChIKey is GSHILXJRXHAIOU-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-5-12-26-18-11-10-15-8-6-7-9-17(15)22(18)31-24(26)25-23(27)16-13-19(28-2)21(30-4)20(14-16)29-3/h1,6-11,13-14H,12H2,2-4H3/b25-24-.
What are the key properties of 3,4,5-trimethoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide?
3,4,5-trimethoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide has a molecular weight of 432.50 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 2151306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).