2-[5-chloro-2-[(Z)-(5-phenyl-3H-1,3-benzothiazol-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid

C21H14ClN2O3S2+ — CID 173496591

IUPAC2-[5-chloro-2-[(Z)-(5-phenyl-3H-1,3-benzothiazol-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid
SMILESO=C(O)C[n+]1c(/C=C2/Nc3cc(-c4ccccc4)ccc3S2)sc2cc(Cl)oc21
InChIInChI=1S/C21H13ClN2O3S2/c22-17-9-16-21(27-17)24(11-20(25)26)19(29-16)10-18-23-14-8-13(6-7-15(14)28-18)12-4-2-1-3-5-12/h1-10H,11H2,(H,25,26)/p+1
InChIKeyQLZPREMDXZWHDL-UHFFFAOYSA-O
MW441.94 g/mol
LogP5.70
Rot. Bonds4

About 2-[5-chloro-2-[(Z)-(5-phenyl-3H-1,3-benzothiazol-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid

2-[5-chloro-2-[(Z)-(5-phenyl-3H-1,3-benzothiazol-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid (PubChem CID 173496591) has the molecular formula C21H14ClN2O3S2+ and a molecular weight of 441.94 g/mol. Its IUPAC name is 2-[5-chloro-2-[(Z)-(5-phenyl-3H-1,3-benzothiazol-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[(Z)-(5-phenyl-3H-1,3-benzothiazol-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid
PubChem CID173496591
Molecular FormulaC21H14ClN2O3S2+
Molecular Weight441.94 g/mol
Exact Mass441.01
IUPAC Name2-[5-chloro-2-[(Z)-(5-phenyl-3H-1,3-benzothiazol-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid
SMILESO=C(O)C[n+]1c(/C=C2/Nc3cc(-c4ccccc4)ccc3S2)sc2cc(Cl)oc21
InChIInChI=1S/C21H13ClN2O3S2/c22-17-9-16-21(27-17)24(11-20(25)26)19(29-16)10-18-23-14-8-13(6-7-15(14)28-18)12-4-2-1-3-5-12/h1-10H,11H2,(H,25,26)/p+1
InChIKeyQLZPREMDXZWHDL-UHFFFAOYSA-O
XLogP5.70
TPSA66.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.94
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(Z)-(5-phenyl-3H-1,3-benzothiazol-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid?
The IUPAC name of 2-[5-chloro-2-[(Z)-(5-phenyl-3H-1,3-benzothiazol-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid (CID 173496591) is 2-[5-chloro-2-[(Z)-(5-phenyl-3H-1,3-benzothiazol-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[(Z)-(5-phenyl-3H-1,3-benzothiazol-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[(Z)-(5-phenyl-3H-1,3-benzothiazol-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid is O=C(O)C[n+]1c(/C=C2/Nc3cc(-c4ccccc4)ccc3S2)sc2cc(Cl)oc21.
What is the InChIKey of 2-[5-chloro-2-[(Z)-(5-phenyl-3H-1,3-benzothiazol-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid?
The InChIKey is QLZPREMDXZWHDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H13ClN2O3S2/c22-17-9-16-21(27-17)24(11-20(25)26)19(29-16)10-18-23-14-8-13(6-7-15(14)28-18)12-4-2-1-3-5-12/h1-10H,11H2,(H,25,26)/p+1.
What are the key properties of 2-[5-chloro-2-[(Z)-(5-phenyl-3H-1,3-benzothiazol-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid?
2-[5-chloro-2-[(Z)-(5-phenyl-3H-1,3-benzothiazol-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid has a molecular weight of 441.94 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[(Z)-(5-phenyl-3H-1,3-benzothiazol-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid is sourced from PubChem (CID 173496591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).