4-[(2Z)-5-chloro-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid

C28H28ClN2O4S2+ — CID 20646181

IUPAC4-[(2Z)-5-chloro-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
SMILESCCC(=C/c1oc2ccc3ccccc3c2[n+]1C)/C=C1\Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)O
InChIInChI=1S/C28H27ClN2O4S2/c1-3-19(16-26-30(2)28-22-9-5-4-8-20(22)10-12-24(28)35-26)17-27-31(14-6-7-15-37(32,33)34)23-18-21(29)11-13-25(23)36-27/h4-5,8-13,16-18H,3,6-7,14-15H2,1-2H3/p+1
InChIKeySVUADPPBNDHLQA-UHFFFAOYSA-O
MW556.13 g/mol
LogP6.98
Rot. Bonds8

About 4-[(2Z)-5-chloro-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid

4-[(2Z)-5-chloro-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid (PubChem CID 20646181) has the molecular formula C28H28ClN2O4S2+ and a molecular weight of 556.13 g/mol. Its IUPAC name is 4-[(2Z)-5-chloro-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[(2Z)-5-chloro-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
PubChem CID20646181
Molecular FormulaC28H28ClN2O4S2+
Molecular Weight556.13 g/mol
Exact Mass555.12
IUPAC Name4-[(2Z)-5-chloro-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
SMILESCCC(=C/c1oc2ccc3ccccc3c2[n+]1C)/C=C1\Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)O
InChIInChI=1S/C28H27ClN2O4S2/c1-3-19(16-26-30(2)28-22-9-5-4-8-20(22)10-12-24(28)35-26)17-27-31(14-6-7-15-37(32,33)34)23-18-21(29)11-13-25(23)36-27/h4-5,8-13,16-18H,3,6-7,14-15H2,1-2H3/p+1
InChIKeySVUADPPBNDHLQA-UHFFFAOYSA-O
XLogP6.98
TPSA74.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.13
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-5-chloro-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[(2Z)-5-chloro-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid (CID 20646181) is 4-[(2Z)-5-chloro-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[(2Z)-5-chloro-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[(2Z)-5-chloro-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid is CCC(=C/c1oc2ccc3ccccc3c2[n+]1C)/C=C1\Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)O.
What is the InChIKey of 4-[(2Z)-5-chloro-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?
The InChIKey is SVUADPPBNDHLQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H27ClN2O4S2/c1-3-19(16-26-30(2)28-22-9-5-4-8-20(22)10-12-24(28)35-26)17-27-31(14-6-7-15-37(32,33)34)23-18-21(29)11-13-25(23)36-27/h4-5,8-13,16-18H,3,6-7,14-15H2,1-2H3/p+1.
What are the key properties of 4-[(2Z)-5-chloro-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?
4-[(2Z)-5-chloro-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid has a molecular weight of 556.13 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-5-chloro-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 20646181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).