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

C29H28ClN3O7S3 — CID 20587476

IUPAC3-[2-[(E)-2-[(Z)-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate
SMILESCCC(/C=C1\Sc2ccc(Cl)cc2N1CC(=O)NS(C)(=O)=O)=C\c1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C29H28ClN3O7S3/c1-3-19(16-28-33(18-26(34)31-42(2,35)36)23-17-21(30)10-12-25(23)41-28)15-27-32(13-6-14-43(37,38)39)29-22-8-5-4-7-20(22)9-11-24(29)40-27/h4-5,7-12,15-17H,3,6,13-14,18H2,1-2H3,(H-,31,34,37,38,39)
InChIKeyHCXLWFUMPQCAJO-UHFFFAOYSA-N
MW662.21 g/mol
LogP4.79
Rot. Bonds10

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

3-[2-[(E)-2-[(Z)-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 20587476) has the molecular formula C29H28ClN3O7S3 and a molecular weight of 662.21 g/mol. Its IUPAC name is 3-[2-[(E)-2-[(Z)-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[(E)-2-[(Z)-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate
PubChem CID20587476
Molecular FormulaC29H28ClN3O7S3
Molecular Weight662.21 g/mol
Exact Mass661.08
IUPAC Name3-[2-[(E)-2-[(Z)-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate
SMILESCCC(/C=C1\Sc2ccc(Cl)cc2N1CC(=O)NS(C)(=O)=O)=C\c1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C29H28ClN3O7S3/c1-3-19(16-28-33(18-26(34)31-42(2,35)36)23-17-21(30)10-12-25(23)41-28)15-27-32(13-6-14-43(37,38)39)29-22-8-5-4-7-20(22)9-11-24(29)40-27/h4-5,7-12,15-17H,3,6,13-14,18H2,1-2H3,(H-,31,34,37,38,39)
InChIKeyHCXLWFUMPQCAJO-UHFFFAOYSA-N
XLogP4.79
TPSA140.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.21
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 3-[2-[(E)-2-[(Z)-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[(E)-2-[(Z)-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate (CID 20587476) is 3-[2-[(E)-2-[(Z)-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[(E)-2-[(Z)-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[(E)-2-[(Z)-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate is CCC(/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)-2-[(Z)-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is HCXLWFUMPQCAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O7S3/c1-3-19(16-28-33(18-26(34)31-42(2,35)36)23-17-21(30)10-12-25(23)41-28)15-27-32(13-6-14-43(37,38)39)29-22-8-5-4-7-20(22)9-11-24(29)40-27/h4-5,7-12,15-17H,3,6,13-14,18H2,1-2H3,(H-,31,34,37,38,39).
What are the key properties of 3-[2-[(E)-2-[(Z)-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate?
3-[2-[(E)-2-[(Z)-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 662.21 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-[(Z)-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 20587476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).