(2E)-2-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-2-[(Z)-(3-oxo-1H-inden-2-ylidene)-(prop-2-enylamino)methyl]sulfanylacetaldehyde

C27H22N2O2S2 — CID 88886564

IUPAC(2E)-2-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-2-[(Z)-(3-oxo-1H-inden-2-ylidene)-(prop-2-enylamino)methyl]sulfanylacetaldehyde
SMILESC=CCN/C(S/C(C=O)=C1/Sc2c(ccc3ccccc23)N1C)=C1\Cc2ccccc2C1=O
InChIInChI=1S/C27H22N2O2S2/c1-3-14-28-26(21-15-18-9-5-6-10-19(18)24(21)31)32-23(16-30)27-29(2)22-13-12-17-8-4-7-11-20(17)25(22)33-27/h3-13,16,28H,1,14-15H2,2H3/b26-21-,27-23+
InChIKeyLEWIBFJJJUKJBC-AFROTOFGSA-N
MW470.62 g/mol
LogP5.91
Rot. Bonds6

About (2E)-2-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-2-[(Z)-(3-oxo-1H-inden-2-ylidene)-(prop-2-enylamino)methyl]sulfanylacetaldehyde

(2E)-2-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-2-[(Z)-(3-oxo-1H-inden-2-ylidene)-(prop-2-enylamino)methyl]sulfanylacetaldehyde (PubChem CID 88886564) has the molecular formula C27H22N2O2S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is (2E)-2-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-2-[(Z)-(3-oxo-1H-inden-2-ylidene)-(prop-2-enylamino)methyl]sulfanylacetaldehyde.

Molecular Properties

Compound Name(2E)-2-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-2-[(Z)-(3-oxo-1H-inden-2-ylidene)-(prop-2-enylamino)methyl]sulfanylacetaldehyde
PubChem CID88886564
Molecular FormulaC27H22N2O2S2
Molecular Weight470.62 g/mol
Exact Mass470.11
IUPAC Name(2E)-2-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-2-[(Z)-(3-oxo-1H-inden-2-ylidene)-(prop-2-enylamino)methyl]sulfanylacetaldehyde
SMILESC=CCN/C(S/C(C=O)=C1/Sc2c(ccc3ccccc23)N1C)=C1\Cc2ccccc2C1=O
InChIInChI=1S/C27H22N2O2S2/c1-3-14-28-26(21-15-18-9-5-6-10-19(18)24(21)31)32-23(16-30)27-29(2)22-13-12-17-8-4-7-11-20(17)25(22)33-27/h3-13,16,28H,1,14-15H2,2H3/b26-21-,27-23+
InChIKeyLEWIBFJJJUKJBC-AFROTOFGSA-N
XLogP5.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 174089087
CID 174089087
(5Z)-5-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(2-methylpropyl)-4-sulfanylidene-1,3-thiazolidin-2-one
CID 147555196
2-but-3-enyl-4H-isoquinoline-1,3-dione
CID 58158002
(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]-3H-inden-1-one
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ethyl 2-[(E)-hydroxy-(3-oxo-1H-inden-2-ylidene)methyl]benzoate
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10H-anthracen-9-one;ethane;methanol
CID 90976205
1-oxo-N-prop-2-enyl-2-propylisoquinoline-3-carboxamide
CID 171704567
18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.022,27]heptacosa-1(19),2,4,6,8(17),9,11,13,15,20,22,24,26-tridecaene
CID 58185016
3-hydroxy-1-methyl-4-oxo-N-prop-2-enylquinoline-2-carboxamide
CID 54720074
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-prop-2-enylacetamide
CID 100831100
3-methyl-4-oxo-N-prop-2-enylphthalazine-1-carboxamide
CID 2449801
(E)-3-naphthalen-1-yl-N-prop-2-enylprop-2-enamide
CID 6233082

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-2-[(Z)-(3-oxo-1H-inden-2-ylidene)-(prop-2-enylamino)methyl]sulfanylacetaldehyde?
The IUPAC name of (2E)-2-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-2-[(Z)-(3-oxo-1H-inden-2-ylidene)-(prop-2-enylamino)methyl]sulfanylacetaldehyde (CID 88886564) is (2E)-2-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-2-[(Z)-(3-oxo-1H-inden-2-ylidene)-(prop-2-enylamino)methyl]sulfanylacetaldehyde.
What is the SMILES notation for (2E)-2-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-2-[(Z)-(3-oxo-1H-inden-2-ylidene)-(prop-2-enylamino)methyl]sulfanylacetaldehyde?
The canonical SMILES for (2E)-2-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-2-[(Z)-(3-oxo-1H-inden-2-ylidene)-(prop-2-enylamino)methyl]sulfanylacetaldehyde is C=CCN/C(S/C(C=O)=C1/Sc2c(ccc3ccccc23)N1C)=C1\Cc2ccccc2C1=O.
What is the InChIKey of (2E)-2-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-2-[(Z)-(3-oxo-1H-inden-2-ylidene)-(prop-2-enylamino)methyl]sulfanylacetaldehyde?
The InChIKey is LEWIBFJJJUKJBC-AFROTOFGSA-N. The full InChI is InChI=1S/C27H22N2O2S2/c1-3-14-28-26(21-15-18-9-5-6-10-19(18)24(21)31)32-23(16-30)27-29(2)22-13-12-17-8-4-7-11-20(17)25(22)33-27/h3-13,16,28H,1,14-15H2,2H3/b26-21-,27-23+.
What are the key properties of (2E)-2-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-2-[(Z)-(3-oxo-1H-inden-2-ylidene)-(prop-2-enylamino)methyl]sulfanylacetaldehyde?
(2E)-2-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-2-[(Z)-(3-oxo-1H-inden-2-ylidene)-(prop-2-enylamino)methyl]sulfanylacetaldehyde has a molecular weight of 470.62 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-2-[(Z)-(3-oxo-1H-inden-2-ylidene)-(prop-2-enylamino)methyl]sulfanylacetaldehyde is sourced from PubChem (CID 88886564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).