3-[5-chloro-2-(2-ethylbuta-1,3-dienyl)-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C16H20ClNO3S2 — CID 54391716

IUPAC3-[5-chloro-2-(2-ethylbuta-1,3-dienyl)-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
SMILESC=CC(=CC1Sc2ccc(Cl)cc2N1CCCS(=O)(=O)O)CC
InChIInChI=1S/C16H20ClNO3S2/c1-3-12(4-2)10-16-18(8-5-9-23(19,20)21)14-11-13(17)6-7-15(14)22-16/h3,6-7,10-11,16H,1,4-5,8-9H2,2H3,(H,19,20,21)
InChIKeyVHCABDQXUKYQFS-UHFFFAOYSA-N
MW373.93 g/mol
LogP4.38
Rot. Bonds7

About 3-[5-chloro-2-(2-ethylbuta-1,3-dienyl)-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[5-chloro-2-(2-ethylbuta-1,3-dienyl)-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 54391716) has the molecular formula C16H20ClNO3S2 and a molecular weight of 373.93 g/mol. Its IUPAC name is 3-[5-chloro-2-(2-ethylbuta-1,3-dienyl)-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-chloro-2-(2-ethylbuta-1,3-dienyl)-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
PubChem CID54391716
Molecular FormulaC16H20ClNO3S2
Molecular Weight373.93 g/mol
Exact Mass373.06
IUPAC Name3-[5-chloro-2-(2-ethylbuta-1,3-dienyl)-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
SMILESC=CC(=CC1Sc2ccc(Cl)cc2N1CCCS(=O)(=O)O)CC
InChIInChI=1S/C16H20ClNO3S2/c1-3-12(4-2)10-16-18(8-5-9-23(19,20)21)14-11-13(17)6-7-15(14)22-16/h3,6-7,10-11,16H,1,4-5,8-9H2,2H3,(H,19,20,21)
InChIKeyVHCABDQXUKYQFS-UHFFFAOYSA-N
XLogP4.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.93
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', '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-[5-chloro-2-(2-ethylbuta-1,3-dienyl)-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[5-chloro-2-(2-ethylbuta-1,3-dienyl)-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 54391716) is 3-[5-chloro-2-(2-ethylbuta-1,3-dienyl)-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-chloro-2-(2-ethylbuta-1,3-dienyl)-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-chloro-2-(2-ethylbuta-1,3-dienyl)-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is C=CC(=CC1Sc2ccc(Cl)cc2N1CCCS(=O)(=O)O)CC.
What is the InChIKey of 3-[5-chloro-2-(2-ethylbuta-1,3-dienyl)-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The InChIKey is VHCABDQXUKYQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3S2/c1-3-12(4-2)10-16-18(8-5-9-23(19,20)21)14-11-13(17)6-7-15(14)22-16/h3,6-7,10-11,16H,1,4-5,8-9H2,2H3,(H,19,20,21).
What are the key properties of 3-[5-chloro-2-(2-ethylbuta-1,3-dienyl)-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
3-[5-chloro-2-(2-ethylbuta-1,3-dienyl)-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 373.93 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(2-ethylbuta-1,3-dienyl)-2H-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 54391716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).