3-[2-[(E,3Z)-3-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid

C28H27ClN3O7S3+ — CID 20751221

IUPAC3-[2-[(E,3Z)-3-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid
SMILESCC(/C=C1\Sc2ccc(Cl)cc2N1CC(=O)NS(C)(=O)=O)=C\c1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O
InChIInChI=1S/C28H26ClN3O7S3/c1-18(15-27-32(17-25(33)30-41(2,34)35)22-16-20(29)9-11-24(22)40-27)14-26-31(12-5-13-42(36,37)38)28-21-7-4-3-6-19(21)8-10-23(28)39-26/h3-4,6-11,14-16H,5,12-13,17H2,1-2H3,(H-,30,33,36,37,38)/p+1
InChIKeySIHFSNXEUFWVRO-UHFFFAOYSA-O
MW649.19 g/mol
LogP4.74
Rot. Bonds9

About 3-[2-[(E,3Z)-3-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-[(E,3Z)-3-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 20751221) has the molecular formula C28H27ClN3O7S3+ and a molecular weight of 649.19 g/mol. Its IUPAC name is 3-[2-[(E,3Z)-3-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[(E,3Z)-3-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID20751221
Molecular FormulaC28H27ClN3O7S3+
Molecular Weight649.19 g/mol
Exact Mass648.07
IUPAC Name3-[2-[(E,3Z)-3-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid
SMILESCC(/C=C1\Sc2ccc(Cl)cc2N1CC(=O)NS(C)(=O)=O)=C\c1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O
InChIInChI=1S/C28H26ClN3O7S3/c1-18(15-27-32(17-25(33)30-41(2,34)35)22-16-20(29)9-11-24(22)40-27)14-26-31(12-5-13-42(36,37)38)28-21-7-4-3-6-19(21)8-10-23(28)39-26/h3-4,6-11,14-16H,5,12-13,17H2,1-2H3,(H-,30,33,36,37,38)/p+1
InChIKeySIHFSNXEUFWVRO-UHFFFAOYSA-O
XLogP4.74
TPSA137.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.19
LogP ≤ 54.74
H-Bond Donors ≤ 52
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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Related Compounds

4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 58996132
4-[2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-1-sulfonic acid
CID 21344585
4-[2-[(Z)-2-[(E)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-1-sulfonic acid
CID 59895690
3-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 72584971
3-[2-[(Z)-2-[(E)-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfinate
CID 59950433
4-[5,6-dichloro-3-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]butane-2-sulfonic acid
CID 90990688
4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 15766194
3-[(2Z)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 13007005
3-[2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
CID 177398827
3-[2-[[5-chloro-3-[[[2-(4-methyl-N-propan-2-ylanilino)acetyl]amino]methyl]-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
CID 54175548
3-[5-bromo-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 58996198
3-[5-acetamido-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium
CID 87910393

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E,3Z)-3-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[(E,3Z)-3-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid (CID 20751221) is 3-[2-[(E,3Z)-3-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[(E,3Z)-3-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[(E,3Z)-3-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid is CC(/C=C1\Sc2ccc(Cl)cc2N1CC(=O)NS(C)(=O)=O)=C\c1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O.
What is the InChIKey of 3-[2-[(E,3Z)-3-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is SIHFSNXEUFWVRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H26ClN3O7S3/c1-18(15-27-32(17-25(33)30-41(2,34)35)22-16-20(29)9-11-24(22)40-27)14-26-31(12-5-13-42(36,37)38)28-21-7-4-3-6-19(21)8-10-23(28)39-26/h3-4,6-11,14-16H,5,12-13,17H2,1-2H3,(H-,30,33,36,37,38)/p+1.
What are the key properties of 3-[2-[(E,3Z)-3-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid?
3-[2-[(E,3Z)-3-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 649.19 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E,3Z)-3-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 20751221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).