4-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-6-methylsulfanyl-1,4-benzothiazine

C33H36N2S4 — CID 170337045

IUPAC4-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-6-methylsulfanyl-1,4-benzothiazine
SMILESCCN1C=C(/C=C2/C=C3C=C(/C=C4\Sc5ccc(SC)cc5N4CC)CCC3CC2)Sc2ccc(SC)cc21
InChIInChI=1S/C33H36N2S4/c1-5-34-21-28(38-31-13-11-26(36-3)19-29(31)34)17-22-7-9-24-10-8-23(16-25(24)15-22)18-33-35(6-2)30-20-27(37-4)12-14-32(30)39-33/h11-21,24H,5-10H2,1-4H3/b22-17+,33-18-
InChIKeyUPMASEGRJLGPLG-ADPSKTQWSA-N
MW588.93 g/mol
LogP10.36
Rot. Bonds6

About 4-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-6-methylsulfanyl-1,4-benzothiazine

4-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-6-methylsulfanyl-1,4-benzothiazine (PubChem CID 170337045) has the molecular formula C33H36N2S4 and a molecular weight of 588.93 g/mol. Its IUPAC name is 4-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-6-methylsulfanyl-1,4-benzothiazine.

Molecular Properties

Compound Name4-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-6-methylsulfanyl-1,4-benzothiazine
PubChem CID170337045
Molecular FormulaC33H36N2S4
Molecular Weight588.93 g/mol
Exact Mass588.18
IUPAC Name4-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-6-methylsulfanyl-1,4-benzothiazine
SMILESCCN1C=C(/C=C2/C=C3C=C(/C=C4\Sc5ccc(SC)cc5N4CC)CCC3CC2)Sc2ccc(SC)cc21
InChIInChI=1S/C33H36N2S4/c1-5-34-21-28(38-31-13-11-26(36-3)19-29(31)34)17-22-7-9-24-10-8-23(16-25(24)15-22)18-33-35(6-2)30-20-27(37-4)12-14-32(30)39-33/h11-21,24H,5-10H2,1-4H3/b22-17+,33-18-
InChIKeyUPMASEGRJLGPLG-ADPSKTQWSA-N
XLogP10.36
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.93
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-6-methylsulfanyl-1,4-benzothiazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-6-methylsulfanyl-1,4-benzothiazine?
The IUPAC name of 4-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-6-methylsulfanyl-1,4-benzothiazine (CID 170337045) is 4-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-6-methylsulfanyl-1,4-benzothiazine.
What is the SMILES notation for 4-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-6-methylsulfanyl-1,4-benzothiazine?
The canonical SMILES for 4-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-6-methylsulfanyl-1,4-benzothiazine is CCN1C=C(/C=C2/C=C3C=C(/C=C4\Sc5ccc(SC)cc5N4CC)CCC3CC2)Sc2ccc(SC)cc21.
What is the InChIKey of 4-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-6-methylsulfanyl-1,4-benzothiazine?
The InChIKey is UPMASEGRJLGPLG-ADPSKTQWSA-N. The full InChI is InChI=1S/C33H36N2S4/c1-5-34-21-28(38-31-13-11-26(36-3)19-29(31)34)17-22-7-9-24-10-8-23(16-25(24)15-22)18-33-35(6-2)30-20-27(37-4)12-14-32(30)39-33/h11-21,24H,5-10H2,1-4H3/b22-17+,33-18-.
What are the key properties of 4-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-6-methylsulfanyl-1,4-benzothiazine?
4-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-6-methylsulfanyl-1,4-benzothiazine has a molecular weight of 588.93 g/mol, XLogP of 10.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(E)-[7-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-6-methylsulfanyl-1,4-benzothiazine is sourced from PubChem (CID 170337045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).