2-[5-chloro-2-[2-[(5,6-dichloro-2'-sulfospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]thieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid

C22H19Cl3N2O7S2+2 — CID 59063431

IUPAC2-[5-chloro-2-[2-[(5,6-dichloro-2'-sulfospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]thieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid
SMILESCCC(=Cc1oc2sc(Cl)cc2[n+]1CC(=O)O)C=C1Oc2cc(Cl)c(Cl)cc2[N+]12CCC2S(=O)(=O)O
InChIInChI=1S/C22H17Cl3N2O7S2/c1-2-11(5-18-26(10-21(28)29)14-9-17(25)35-22(14)34-18)6-19-27(4-3-20(27)36(30,31)32)15-7-12(23)13(24)8-16(15)33-19/h5-9,20H,2-4,10H2,1H3/p+2
InChIKeyFTQVAKDVBOHDDL-UHFFFAOYSA-P
MW593.89 g/mol
LogP5.48
Rot. Bonds6

About 2-[5-chloro-2-[2-[(5,6-dichloro-2'-sulfospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]thieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid

2-[5-chloro-2-[2-[(5,6-dichloro-2'-sulfospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]thieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid (PubChem CID 59063431) has the molecular formula C22H19Cl3N2O7S2+2 and a molecular weight of 593.89 g/mol. Its IUPAC name is 2-[5-chloro-2-[2-[(5,6-dichloro-2'-sulfospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]thieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[2-[(5,6-dichloro-2'-sulfospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]thieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid
PubChem CID59063431
Molecular FormulaC22H19Cl3N2O7S2+2
Molecular Weight593.89 g/mol
Exact Mass591.97
IUPAC Name2-[5-chloro-2-[2-[(5,6-dichloro-2'-sulfospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]thieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid
SMILESCCC(=Cc1oc2sc(Cl)cc2[n+]1CC(=O)O)C=C1Oc2cc(Cl)c(Cl)cc2[N+]12CCC2S(=O)(=O)O
InChIInChI=1S/C22H17Cl3N2O7S2/c1-2-11(5-18-26(10-21(28)29)14-9-17(25)35-22(14)34-18)6-19-27(4-3-20(27)36(30,31)32)15-7-12(23)13(24)8-16(15)33-19/h5-9,20H,2-4,10H2,1H3/p+2
InChIKeyFTQVAKDVBOHDDL-UHFFFAOYSA-P
XLogP5.48
TPSA117.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.89
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[2-[(5,6-dichloro-2'-sulfospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]thieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[5-chloro-2-[2-[(5,6-dichloro-2'-sulfospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]thieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid (CID 59063431) is 2-[5-chloro-2-[2-[(5,6-dichloro-2'-sulfospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]thieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[2-[(5,6-dichloro-2'-sulfospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]thieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[2-[(5,6-dichloro-2'-sulfospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]thieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid is CCC(=Cc1oc2sc(Cl)cc2[n+]1CC(=O)O)C=C1Oc2cc(Cl)c(Cl)cc2[N+]12CCC2S(=O)(=O)O.
What is the InChIKey of 2-[5-chloro-2-[2-[(5,6-dichloro-2'-sulfospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]thieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid?
The InChIKey is FTQVAKDVBOHDDL-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H17Cl3N2O7S2/c1-2-11(5-18-26(10-21(28)29)14-9-17(25)35-22(14)34-18)6-19-27(4-3-20(27)36(30,31)32)15-7-12(23)13(24)8-16(15)33-19/h5-9,20H,2-4,10H2,1H3/p+2.
What are the key properties of 2-[5-chloro-2-[2-[(5,6-dichloro-2'-sulfospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]thieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid?
2-[5-chloro-2-[2-[(5,6-dichloro-2'-sulfospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]thieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid has a molecular weight of 593.89 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[2-[(5,6-dichloro-2'-sulfospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]but-1-enyl]thieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid is sourced from PubChem (CID 59063431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).