ethane;3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazole

C21H27N2OS+ — CID 54402971

IUPACethane;3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazole
SMILESCC.CC.CN1C(=Cc2sc3ccccc3[n+]2C)Oc2ccccc21
InChIInChI=1S/C17H15N2OS.2C2H6/c1-18-12-7-3-5-9-14(12)20-16(18)11-17-19(2)13-8-4-6-10-15(13)21-17;2*1-2/h3-11H,1-2H3;2*1-2H3/q+1;;
InChIKeyVOSXQBNIFJNAOC-UHFFFAOYSA-N
MW355.53 g/mol
LogP5.61
Rot. Bonds1

About ethane;3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazole

ethane;3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazole (PubChem CID 54402971) has the molecular formula C21H27N2OS+ and a molecular weight of 355.53 g/mol. Its IUPAC name is ethane;3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazole.

Molecular Properties

Compound Nameethane;3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazole
PubChem CID54402971
Molecular FormulaC21H27N2OS+
Molecular Weight355.53 g/mol
Exact Mass355.18
IUPAC Nameethane;3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazole
SMILESCC.CC.CN1C(=Cc2sc3ccccc3[n+]2C)Oc2ccccc21
InChIInChI=1S/C17H15N2OS.2C2H6/c1-18-12-7-3-5-9-14(12)20-16(18)11-17-19(2)13-8-4-6-10-15(13)21-17;2*1-2/h3-11H,1-2H3;2*1-2H3/q+1;;
InChIKeyVOSXQBNIFJNAOC-UHFFFAOYSA-N
XLogP5.61
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.53
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-1,3-benzoxazole
CID 71146065
(2Z)-2-[(5-bromo-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(4-bromophenyl)-3-methyl-1,3-benzoxazole
CID 71066810
(2Z)-3-ethyl-2-[(E)-2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole perchlorate
CID 159254244
2-[2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonate
CID 59974343
(2E)-2-ethylidene-3-methyl-1,3-benzoxazole
CID 143296132
2-[3-(1,3-dimethylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
CID 59034857
3-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole
CID 71213870
2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,5-dimethyl-1,3-benzoxazole
CID 72639550
(1Z,3Z)-1,3-bis(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-one
CID 58705031
3-[dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium tetraiodide
CID 15817745
(2Z)-3-methyl-2-[(2Z)-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole iodide
CID 158733359
2-[5-isocyano-2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazol-3-yl]ethanesulfonic acid
CID 72611398

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazole?
The IUPAC name of ethane;3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazole (CID 54402971) is ethane;3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazole.
What is the SMILES notation for ethane;3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazole?
The canonical SMILES for ethane;3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazole is CC.CC.CN1C(=Cc2sc3ccccc3[n+]2C)Oc2ccccc21.
What is the InChIKey of ethane;3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazole?
The InChIKey is VOSXQBNIFJNAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N2OS.2C2H6/c1-18-12-7-3-5-9-14(12)20-16(18)11-17-19(2)13-8-4-6-10-15(13)21-17;2*1-2/h3-11H,1-2H3;2*1-2H3/q+1;;.
What are the key properties of ethane;3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazole?
ethane;3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazole has a molecular weight of 355.53 g/mol, XLogP of 5.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazole is sourced from PubChem (CID 54402971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).