2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium

C20H19N2OS+ — CID 90666938

IUPAC2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium
SMILESCc1ccc2c(c1)N(C)/C(=C/C=C/c1oc3ccccc3[n+]1C)S2
InChIInChI=1S/C20H19N2OS/c1-14-11-12-18-16(13-14)22(3)20(24-18)10-6-9-19-21(2)15-7-4-5-8-17(15)23-19/h4-13H,1-3H3/q+1
InChIKeyCZJUKVRGYGHNGF-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.66
Rot. Bonds2

About 2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium

2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium (PubChem CID 90666938) has the molecular formula C20H19N2OS+ and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium.

Molecular Properties

Compound Name2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium
PubChem CID90666938
Molecular FormulaC20H19N2OS+
Molecular Weight335.45 g/mol
Exact Mass335.12
IUPAC Name2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium
SMILESCc1ccc2c(c1)N(C)/C(=C/C=C/c1oc3ccccc3[n+]1C)S2
InChIInChI=1S/C20H19N2OS/c1-14-11-12-18-16(13-14)22(3)20(24-18)10-6-9-19-21(2)15-7-4-5-8-17(15)23-19/h4-13H,1-3H3/q+1
InChIKeyCZJUKVRGYGHNGF-UHFFFAOYSA-N
XLogP4.66
TPSA20.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium?
The IUPAC name of 2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium (CID 90666938) is 2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium.
What is the SMILES notation for 2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium?
The canonical SMILES for 2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium is Cc1ccc2c(c1)N(C)/C(=C/C=C/c1oc3ccccc3[n+]1C)S2.
What is the InChIKey of 2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium?
The InChIKey is CZJUKVRGYGHNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N2OS/c1-14-11-12-18-16(13-14)22(3)20(24-18)10-6-9-19-21(2)15-7-4-5-8-17(15)23-19/h4-13H,1-3H3/q+1.
What are the key properties of 2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium?
2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium has a molecular weight of 335.45 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium is sourced from PubChem (CID 90666938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).