3-methyl-2-[[7-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzoxazole

C33H31N2OS3+ — CID 76612836

IUPAC3-methyl-2-[[7-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzoxazole
SMILESCSc1ccc2c(c1)sc(C=C1C=C3C=C(C=C4Oc5ccc(-c6cccs6)cc5N4C)CCC3CC1)[n+]2C
InChIInChI=1S/C33H31N2OS3/c1-34-28-19-24(30-5-4-14-38-30)10-13-29(28)36-32(34)17-21-6-8-23-9-7-22(16-25(23)15-21)18-33-35(2)27-12-11-26(37-3)20-31(27)39-33/h4-5,10-20,23H,6-9H2,1-3H3/q+1
InChIKeyCARITKYAFFOHDY-UHFFFAOYSA-N
MW567.83 g/mol
LogP8.99
Rot. Bonds4

About 3-methyl-2-[[7-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzoxazole

3-methyl-2-[[7-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzoxazole (PubChem CID 76612836) has the molecular formula C33H31N2OS3+ and a molecular weight of 567.83 g/mol. Its IUPAC name is 3-methyl-2-[[7-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name3-methyl-2-[[7-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzoxazole
PubChem CID76612836
Molecular FormulaC33H31N2OS3+
Molecular Weight567.83 g/mol
Exact Mass567.16
IUPAC Name3-methyl-2-[[7-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzoxazole
SMILESCSc1ccc2c(c1)sc(C=C1C=C3C=C(C=C4Oc5ccc(-c6cccs6)cc5N4C)CCC3CC1)[n+]2C
InChIInChI=1S/C33H31N2OS3/c1-34-28-19-24(30-5-4-14-38-30)10-13-29(28)36-32(34)17-21-6-8-23-9-7-22(16-25(23)15-21)18-33-35(2)27-12-11-26(37-3)20-31(27)39-33/h4-5,10-20,23H,6-9H2,1-3H3/q+1
InChIKeyCARITKYAFFOHDY-UHFFFAOYSA-N
XLogP8.99
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.83
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[7-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzoxazole?
The IUPAC name of 3-methyl-2-[[7-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzoxazole (CID 76612836) is 3-methyl-2-[[7-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzoxazole.
What is the SMILES notation for 3-methyl-2-[[7-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzoxazole?
The canonical SMILES for 3-methyl-2-[[7-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzoxazole is CSc1ccc2c(c1)sc(C=C1C=C3C=C(C=C4Oc5ccc(-c6cccs6)cc5N4C)CCC3CC1)[n+]2C.
What is the InChIKey of 3-methyl-2-[[7-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzoxazole?
The InChIKey is CARITKYAFFOHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N2OS3/c1-34-28-19-24(30-5-4-14-38-30)10-13-29(28)36-32(34)17-21-6-8-23-9-7-22(16-25(23)15-21)18-33-35(2)27-12-11-26(37-3)20-31(27)39-33/h4-5,10-20,23H,6-9H2,1-3H3/q+1.
What are the key properties of 3-methyl-2-[[7-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzoxazole?
3-methyl-2-[[7-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzoxazole has a molecular weight of 567.83 g/mol, XLogP of 8.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[7-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-thiophen-2-yl-1,3-benzoxazole is sourced from PubChem (CID 76612836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).