2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium

C25H22ClN2OS+ — CID 89302786

IUPAC2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium
SMILESCCC(=Cc1oc2ccc3ccccc3c2[n+]1C)C=C1Sc2ccc(Cl)cc2N1C
InChIInChI=1S/C25H22ClN2OS/c1-4-16(14-24-27(2)20-15-18(26)10-12-22(20)30-24)13-23-28(3)25-19-8-6-5-7-17(19)9-11-21(25)29-23/h5-15H,4H2,1-3H3/q+1
InChIKeyMBDQILSLMGNMEE-UHFFFAOYSA-N
MW433.98 g/mol
LogP6.94
Rot. Bonds3

About 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium

2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium (PubChem CID 89302786) has the molecular formula C25H22ClN2OS+ and a molecular weight of 433.98 g/mol. Its IUPAC name is 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium.

Molecular Properties

Compound Name2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium
PubChem CID89302786
Molecular FormulaC25H22ClN2OS+
Molecular Weight433.98 g/mol
Exact Mass433.11
IUPAC Name2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium
SMILESCCC(=Cc1oc2ccc3ccccc3c2[n+]1C)C=C1Sc2ccc(Cl)cc2N1C
InChIInChI=1S/C25H22ClN2OS/c1-4-16(14-24-27(2)20-15-18(26)10-12-22(20)30-24)13-23-28(3)25-19-8-6-5-7-17(19)9-11-21(25)29-23/h5-15H,4H2,1-3H3/q+1
InChIKeyMBDQILSLMGNMEE-UHFFFAOYSA-N
XLogP6.94
TPSA20.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.98
LogP ≤ 56.94
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-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium?
The IUPAC name of 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium (CID 89302786) is 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium.
What is the SMILES notation for 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium?
The canonical SMILES for 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium is CCC(=Cc1oc2ccc3ccccc3c2[n+]1C)C=C1Sc2ccc(Cl)cc2N1C.
What is the InChIKey of 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium?
The InChIKey is MBDQILSLMGNMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN2OS/c1-4-16(14-24-27(2)20-15-18(26)10-12-22(20)30-24)13-23-28(3)25-19-8-6-5-7-17(19)9-11-21(25)29-23/h5-15H,4H2,1-3H3/q+1.
What are the key properties of 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium?
2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium has a molecular weight of 433.98 g/mol, XLogP of 6.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium is sourced from PubChem (CID 89302786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).