2-[(E)-[6-methoxy-2-(4-methylphenyl)chromen-4-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium

C26H22NO2S+ — CID 7731914

IUPAC2-[(E)-[6-methoxy-2-(4-methylphenyl)chromen-4-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium
SMILESCOc1ccc2c(c1)/C(=C/c1sc3ccccc3[n+]1C)C=C(c1ccc(C)cc1)O2
InChIInChI=1S/C26H22NO2S/c1-17-8-10-18(11-9-17)24-14-19(21-16-20(28-3)12-13-23(21)29-24)15-26-27(2)22-6-4-5-7-25(22)30-26/h4-16H,1-3H3/q+1/b19-15+
InChIKeyUAVHTTMUHKHXSG-XDJHFCHBSA-N
MW412.53 g/mol
LogP6.02
Rot. Bonds3

About 2-[(E)-[6-methoxy-2-(4-methylphenyl)chromen-4-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium

2-[(E)-[6-methoxy-2-(4-methylphenyl)chromen-4-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium (PubChem CID 7731914) has the molecular formula C26H22NO2S+ and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[(E)-[6-methoxy-2-(4-methylphenyl)chromen-4-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-[(E)-[6-methoxy-2-(4-methylphenyl)chromen-4-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium
PubChem CID7731914
Molecular FormulaC26H22NO2S+
Molecular Weight412.53 g/mol
Exact Mass412.14
IUPAC Name2-[(E)-[6-methoxy-2-(4-methylphenyl)chromen-4-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium
SMILESCOc1ccc2c(c1)/C(=C/c1sc3ccccc3[n+]1C)C=C(c1ccc(C)cc1)O2
InChIInChI=1S/C26H22NO2S/c1-17-8-10-18(11-9-17)24-14-19(21-16-20(28-3)12-13-23(21)29-24)15-26-27(2)22-6-4-5-7-25(22)30-26/h4-16H,1-3H3/q+1/b19-15+
InChIKeyUAVHTTMUHKHXSG-XDJHFCHBSA-N
XLogP6.02
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[(4-methoxy-2-methylphenyl)methylidene]-5-(4-methylphenyl)furan-2-one
CID 2263582
3-[(2,5-dimethoxyphenyl)methylidene]-5-(4-methylphenyl)furan-2-one
CID 2860642
5-methoxy-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole
CID 4205753
6-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide
CID 15374646
4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 18830136
2-[2-(4-methoxyphenyl)chromen-4-ylidene]indene-1,3-dione
CID 132568688
3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
CID 85155753
2-[6-chloro-2-(4-methoxyphenyl)chromen-4-ylidene]indene-1,3-dione
CID 132568694
(4E)-4-[(2E)-2-(2-chloro-3-methylcyclohex-2-en-1-ylidene)ethylidene]-7-methoxy-2-phenylchromene
CID 166857377
(3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 750855
5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]furan-2-one
CID 3120316
(3E)-3-[(2-fluorophenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 20831470

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[6-methoxy-2-(4-methylphenyl)chromen-4-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium?
The IUPAC name of 2-[(E)-[6-methoxy-2-(4-methylphenyl)chromen-4-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium (CID 7731914) is 2-[(E)-[6-methoxy-2-(4-methylphenyl)chromen-4-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-[(E)-[6-methoxy-2-(4-methylphenyl)chromen-4-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-[(E)-[6-methoxy-2-(4-methylphenyl)chromen-4-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium is COc1ccc2c(c1)/C(=C/c1sc3ccccc3[n+]1C)C=C(c1ccc(C)cc1)O2.
What is the InChIKey of 2-[(E)-[6-methoxy-2-(4-methylphenyl)chromen-4-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium?
The InChIKey is UAVHTTMUHKHXSG-XDJHFCHBSA-N. The full InChI is InChI=1S/C26H22NO2S/c1-17-8-10-18(11-9-17)24-14-19(21-16-20(28-3)12-13-23(21)29-24)15-26-27(2)22-6-4-5-7-25(22)30-26/h4-16H,1-3H3/q+1/b19-15+.
What are the key properties of 2-[(E)-[6-methoxy-2-(4-methylphenyl)chromen-4-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium?
2-[(E)-[6-methoxy-2-(4-methylphenyl)chromen-4-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium has a molecular weight of 412.53 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[6-methoxy-2-(4-methylphenyl)chromen-4-ylidene]methyl]-3-methyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 7731914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).