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-sulfonic acid

C29H29ClN3O7S3+ — CID 20587477

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-sulfonic acid
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)/p+1
InChIKeyHCXLWFUMPQCAJO-UHFFFAOYSA-O
MW663.22 g/mol
LogP5.13
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-sulfonic acid

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-sulfonic acid (PubChem CID 20587477) has the molecular formula C29H29ClN3O7S3+ and a molecular weight of 663.22 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-sulfonic acid.

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-sulfonic acid
PubChem CID20587477
Molecular FormulaC29H29ClN3O7S3+
Molecular Weight663.22 g/mol
Exact Mass662.09
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-sulfonic acid
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)/p+1
InChIKeyHCXLWFUMPQCAJO-UHFFFAOYSA-O
XLogP5.13
TPSA137.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.22
LogP ≤ 55.13
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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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-sulfonic acid?
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-sulfonic acid (CID 20587477) 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-sulfonic acid.
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-sulfonic acid?
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-sulfonic acid 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-sulfonic acid?
The InChIKey is HCXLWFUMPQCAJO-UHFFFAOYSA-O. 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)/p+1.
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-sulfonic acid?
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-sulfonic acid has a molecular weight of 663.22 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-sulfonic acid is sourced from PubChem (CID 20587477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).