3-(6-chloro-2-methylidene-1,3-benzothiazol-3-yl)propane-1-sulfonic acid

C11H12ClNO3S2 — CID 59938970

IUPAC3-(6-chloro-2-methylidene-1,3-benzothiazol-3-yl)propane-1-sulfonic acid
SMILESC=C1Sc2cc(Cl)ccc2N1CCCS(=O)(=O)O
InChIInChI=1S/C11H12ClNO3S2/c1-8-13(5-2-6-18(14,15)16)10-4-3-9(12)7-11(10)17-8/h3-4,7H,1-2,5-6H2,(H,14,15,16)
InChIKeyVYPBMJDCCNLBIO-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.00
Rot. Bonds4

About 3-(6-chloro-2-methylidene-1,3-benzothiazol-3-yl)propane-1-sulfonic acid

3-(6-chloro-2-methylidene-1,3-benzothiazol-3-yl)propane-1-sulfonic acid (PubChem CID 59938970) has the molecular formula C11H12ClNO3S2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 3-(6-chloro-2-methylidene-1,3-benzothiazol-3-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(6-chloro-2-methylidene-1,3-benzothiazol-3-yl)propane-1-sulfonic acid
PubChem CID59938970
Molecular FormulaC11H12ClNO3S2
Molecular Weight305.81 g/mol
Exact Mass304.99
IUPAC Name3-(6-chloro-2-methylidene-1,3-benzothiazol-3-yl)propane-1-sulfonic acid
SMILESC=C1Sc2cc(Cl)ccc2N1CCCS(=O)(=O)O
InChIInChI=1S/C11H12ClNO3S2/c1-8-13(5-2-6-18(14,15)16)10-4-3-9(12)7-11(10)17-8/h3-4,7H,1-2,5-6H2,(H,14,15,16)
InChIKeyVYPBMJDCCNLBIO-UHFFFAOYSA-N
XLogP3.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-chlorophenothiazin-10-yl)propane-1-sulfonic acid
CID 54547856
3-(3-chlorophenothiazin-10-yl)propan-1-ol
CID 163458253
3-[5-chloro-2-[(hydroxyamino)methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 174420216
3-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)propane-1-sulfonic acid;triethylazanium
CID 161007583
3-(1-propylphenothiazin-10-yl)propane-1-sulfonic acid
CID 54165102
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
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-[(2Z)-2-[[3-(carboxymethyl)-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 20744028
3-[5-chloro-2-[[5-chloro-3-[(Z)-3-sulfoprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 59979989
3-(4,6-dimethylphenothiazin-10-yl)propane-1-sulfonic acid
CID 139603670
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-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 177425177

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-methylidene-1,3-benzothiazol-3-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(6-chloro-2-methylidene-1,3-benzothiazol-3-yl)propane-1-sulfonic acid (CID 59938970) is 3-(6-chloro-2-methylidene-1,3-benzothiazol-3-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(6-chloro-2-methylidene-1,3-benzothiazol-3-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(6-chloro-2-methylidene-1,3-benzothiazol-3-yl)propane-1-sulfonic acid is C=C1Sc2cc(Cl)ccc2N1CCCS(=O)(=O)O.
What is the InChIKey of 3-(6-chloro-2-methylidene-1,3-benzothiazol-3-yl)propane-1-sulfonic acid?
The InChIKey is VYPBMJDCCNLBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3S2/c1-8-13(5-2-6-18(14,15)16)10-4-3-9(12)7-11(10)17-8/h3-4,7H,1-2,5-6H2,(H,14,15,16).
What are the key properties of 3-(6-chloro-2-methylidene-1,3-benzothiazol-3-yl)propane-1-sulfonic acid?
3-(6-chloro-2-methylidene-1,3-benzothiazol-3-yl)propane-1-sulfonic acid has a molecular weight of 305.81 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-methylidene-1,3-benzothiazol-3-yl)propane-1-sulfonic acid is sourced from PubChem (CID 59938970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).