3-[5-chloro-2-(2-ethoxyprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

C15H18ClNO4S2 — CID 3109001

IUPAC3-[5-chloro-2-(2-ethoxyprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
SMILESCCOC(C)=Cc1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C15H18ClNO4S2/c1-3-21-11(2)9-15-17(7-4-8-23(18,19)20)13-10-12(16)5-6-14(13)22-15/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyODOAWYMTCLJHMF-UHFFFAOYSA-N
MW375.90 g/mol
LogP3.17
Rot. Bonds7

About 3-[5-chloro-2-(2-ethoxyprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

3-[5-chloro-2-(2-ethoxyprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 3109001) has the molecular formula C15H18ClNO4S2 and a molecular weight of 375.90 g/mol. Its IUPAC name is 3-[5-chloro-2-(2-ethoxyprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[5-chloro-2-(2-ethoxyprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
PubChem CID3109001
Molecular FormulaC15H18ClNO4S2
Molecular Weight375.90 g/mol
Exact Mass375.04
IUPAC Name3-[5-chloro-2-(2-ethoxyprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
SMILESCCOC(C)=Cc1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C15H18ClNO4S2/c1-3-21-11(2)9-15-17(7-4-8-23(18,19)20)13-10-12(16)5-6-14(13)22-15/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyODOAWYMTCLJHMF-UHFFFAOYSA-N
XLogP3.17
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

3-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 59033153
3-[(2Z)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 20751201
3-[5-chloro-2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 59895688
2-[2-[(E)-2-ethoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol perchlorate
CID 90477003
2-[(E)-2-ethoxyprop-1-enyl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium bromide
CID 44658078
3-[2-[(E)-[3-(3-azaniumyloxysulfonylpropyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 177497065
4-[(2Z)-5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 177445907
3-[5-chloro-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 135970887
sodium 4-[5-chloro-2-[2-[[1-(3-sulfonatopropyl)-1H-benzo[e][1]benzofuran-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate
CID 58817133
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-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;triethylazanium
CID 44669599
5-chloro-3-ethyl-2-(2-methoxybut-1-enyl)-1,3-benzothiazol-3-ium
CID 54403868

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(2-ethoxyprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[5-chloro-2-(2-ethoxyprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (CID 3109001) is 3-[5-chloro-2-(2-ethoxyprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[5-chloro-2-(2-ethoxyprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[5-chloro-2-(2-ethoxyprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is CCOC(C)=Cc1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[5-chloro-2-(2-ethoxyprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The InChIKey is ODOAWYMTCLJHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4S2/c1-3-21-11(2)9-15-17(7-4-8-23(18,19)20)13-10-12(16)5-6-14(13)22-15/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of 3-[5-chloro-2-(2-ethoxyprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
3-[5-chloro-2-(2-ethoxyprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 375.90 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(2-ethoxyprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 3109001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).