4-[(2Z)-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate

C32H33ClN2O7S3 — CID 14646267

IUPAC4-[(2Z)-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate
SMILESCCC(/C=C1\Oc2ccc(-c3ccccc3)cc2N1CCC(C)S(=O)(=O)[O-])=C\c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)O
InChIInChI=1S/C32H33ClN2O7S3/c1-3-23(19-32-35(15-7-17-44(36,37)38)28-21-26(33)11-13-30(28)43-32)18-31-34(16-14-22(2)45(39,40)41)27-20-25(10-12-29(27)42-31)24-8-5-4-6-9-24/h4-6,8-13,18-22H,3,7,14-17H2,1-2H3,(H-,36,37,38,39,40,41)
InChIKeyOTVKTDPTMMFUFA-UHFFFAOYSA-N
MW689.28 g/mol
LogP6.64
Rot. Bonds12

About 4-[(2Z)-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate

4-[(2Z)-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate (PubChem CID 14646267) has the molecular formula C32H33ClN2O7S3 and a molecular weight of 689.28 g/mol. Its IUPAC name is 4-[(2Z)-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate.

Molecular Properties

Compound Name4-[(2Z)-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate
PubChem CID14646267
Molecular FormulaC32H33ClN2O7S3
Molecular Weight689.28 g/mol
Exact Mass688.11
IUPAC Name4-[(2Z)-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate
SMILESCCC(/C=C1\Oc2ccc(-c3ccccc3)cc2N1CCC(C)S(=O)(=O)[O-])=C\c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)O
InChIInChI=1S/C32H33ClN2O7S3/c1-3-23(19-32-35(15-7-17-44(36,37)38)28-21-26(33)11-13-30(28)43-32)18-31-34(16-14-22(2)45(39,40)41)27-20-25(10-12-29(27)42-31)24-8-5-4-6-9-24/h4-6,8-13,18-22H,3,7,14-17H2,1-2H3,(H-,36,37,38,39,40,41)
InChIKeyOTVKTDPTMMFUFA-UHFFFAOYSA-N
XLogP6.64
TPSA127.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.28
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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)-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate?
The IUPAC name of 4-[(2Z)-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate (CID 14646267) is 4-[(2Z)-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate.
What is the SMILES notation for 4-[(2Z)-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate?
The canonical SMILES for 4-[(2Z)-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate is CCC(/C=C1\Oc2ccc(-c3ccccc3)cc2N1CCC(C)S(=O)(=O)[O-])=C\c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)O.
What is the InChIKey of 4-[(2Z)-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate?
The InChIKey is OTVKTDPTMMFUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN2O7S3/c1-3-23(19-32-35(15-7-17-44(36,37)38)28-21-26(33)11-13-30(28)43-32)18-31-34(16-14-22(2)45(39,40)41)27-20-25(10-12-29(27)42-31)24-8-5-4-6-9-24/h4-6,8-13,18-22H,3,7,14-17H2,1-2H3,(H-,36,37,38,39,40,41).
What are the key properties of 4-[(2Z)-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate?
4-[(2Z)-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate has a molecular weight of 689.28 g/mol, XLogP of 6.64, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate is sourced from PubChem (CID 14646267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).