(E)-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide

C21H14N2OS2 — CID 40885938

IUPAC(E)-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
SMILESC#CCn1/c(=N/C(=O)/C=C/c2cccs2)sc2c3ccccc3ccc21
InChIInChI=1S/C21H14N2OS2/c1-2-13-23-18-11-9-15-6-3-4-8-17(15)20(18)26-21(23)22-19(24)12-10-16-7-5-14-25-16/h1,3-12,14H,13H2/b12-10+,22-21-
InChIKeyTVVGSLTZSKXJRZ-VZDHZLQJSA-N
MW374.49 g/mol
LogP4.69
Rot. Bonds3

About (E)-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide

(E)-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide (PubChem CID 40885938) has the molecular formula C21H14N2OS2 and a molecular weight of 374.49 g/mol. Its IUPAC name is (E)-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
PubChem CID40885938
Molecular FormulaC21H14N2OS2
Molecular Weight374.49 g/mol
Exact Mass374.05
IUPAC Name(E)-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
SMILESC#CCn1/c(=N/C(=O)/C=C/c2cccs2)sc2c3ccccc3ccc21
InChIInChI=1S/C21H14N2OS2/c1-2-13-23-18-11-9-15-6-3-4-8-17(15)20(18)26-21(23)22-19(24)12-10-16-7-5-14-25-16/h1,3-12,14H,13H2/b12-10+,22-21-
InChIKeyTVVGSLTZSKXJRZ-VZDHZLQJSA-N
XLogP4.69
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide 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

(E)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 42387598
(E)-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 41202896
2-naphthalen-1-yl-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)acetamide
CID 43946435
N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 4670195
(E)-3-(2-chlorophenyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)prop-2-enamide
CID 43944135
3,4,5-trimethoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 2151306
(E)-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 7109194
2-oxo-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)chromene-3-carboxamide
CID 40885933
4-oxo-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)chromene-2-carboxamide
CID 40885929
N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 4624489
3-pentoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 43946306
3-(5-nitrothiophen-2-yl)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 4107430

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide (CID 40885938) is (E)-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide is C#CCn1/c(=N/C(=O)/C=C/c2cccs2)sc2c3ccccc3ccc21.
What is the InChIKey of (E)-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is TVVGSLTZSKXJRZ-VZDHZLQJSA-N. The full InChI is InChI=1S/C21H14N2OS2/c1-2-13-23-18-11-9-15-6-3-4-8-17(15)20(18)26-21(23)22-19(24)12-10-16-7-5-14-25-16/h1,3-12,14H,13H2/b12-10+,22-21-.
What are the key properties of (E)-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
(E)-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 374.49 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 40885938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).