[5-chloro-2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid

C19H15Cl2NO3S3 — CID 59960582

IUPAC[5-chloro-2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid
SMILESCCN1C(=Cc2sc3ccc(Cl)cc3c2CS(=O)(=O)O)Sc2ccc(Cl)cc21
InChIInChI=1S/C19H15Cl2NO3S3/c1-2-22-15-8-12(21)4-6-17(15)27-19(22)9-18-14(10-28(23,24)25)13-7-11(20)3-5-16(13)26-18/h3-9H,2,10H2,1H3,(H,23,24,25)
InChIKeyIWYBELXILKYQPV-UHFFFAOYSA-N
MW472.44 g/mol
LogP6.53
Rot. Bonds4

About [5-chloro-2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid

[5-chloro-2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid (PubChem CID 59960582) has the molecular formula C19H15Cl2NO3S3 and a molecular weight of 472.44 g/mol. Its IUPAC name is [5-chloro-2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid.

Molecular Properties

Compound Name[5-chloro-2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid
PubChem CID59960582
Molecular FormulaC19H15Cl2NO3S3
Molecular Weight472.44 g/mol
Exact Mass470.96
IUPAC Name[5-chloro-2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid
SMILESCCN1C(=Cc2sc3ccc(Cl)cc3c2CS(=O)(=O)O)Sc2ccc(Cl)cc21
InChIInChI=1S/C19H15Cl2NO3S3/c1-2-22-15-8-12(21)4-6-17(15)27-19(22)9-18-14(10-28(23,24)25)13-7-11(20)3-5-16(13)26-18/h3-9H,2,10H2,1H3,(H,23,24,25)
InChIKeyIWYBELXILKYQPV-UHFFFAOYSA-N
XLogP6.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.44
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [5-chloro-2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid;ethene
CID 91512483
4-[5-chloro-2-[[5-chloro-3-(3-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]-1-benzothiophen-3-yl]butane-2-sulfonic acid;N,N-diethylethanamine
CID 91444108
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-sulfonic acid
CID 21327608
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-[5-chloro-2-[[5-chloro-3-(3-ethylsulfonylpropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 123829417
N-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]acetamide
CID 59958014
4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid
CID 59043333
3-[5-chloro-2-[[7-chloro-1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 72521774
3-[6-chloro-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 22331881
2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium perchlorate
CID 160673546
3-[5-chloro-2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 59870347
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

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid?
The IUPAC name of [5-chloro-2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid (CID 59960582) is [5-chloro-2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid.
What is the SMILES notation for [5-chloro-2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid?
The canonical SMILES for [5-chloro-2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid is CCN1C(=Cc2sc3ccc(Cl)cc3c2CS(=O)(=O)O)Sc2ccc(Cl)cc21.
What is the InChIKey of [5-chloro-2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid?
The InChIKey is IWYBELXILKYQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2NO3S3/c1-2-22-15-8-12(21)4-6-17(15)27-19(22)9-18-14(10-28(23,24)25)13-7-11(20)3-5-16(13)26-18/h3-9H,2,10H2,1H3,(H,23,24,25).
What are the key properties of [5-chloro-2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid?
[5-chloro-2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid has a molecular weight of 472.44 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid is sourced from PubChem (CID 59960582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).