(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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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).