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

C22H20Cl3N2O7S2+ — CID 91172833

IUPAC2-[5-chloro-2-[2-[[5,6-dichloro-3-(3-sulfopropyl)-1,3-benzoxazol-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)cc2N1CCCS(=O)(=O)O
InChIInChI=1S/C22H19Cl3N2O7S2/c1-2-12(7-20-27(11-21(28)29)16-10-18(25)35-22(16)34-20)6-19-26(4-3-5-36(30,31)32)15-8-13(23)14(24)9-17(15)33-19/h6-10H,2-5,11H2,1H3,(H-,28,29,30,31,32)/p+1
InChIKeyDOHBHHJPOPCCMI-UHFFFAOYSA-O
MW594.90 g/mol
LogP5.64
Rot. Bonds9

About 2-[5-chloro-2-[2-[[5,6-dichloro-3-(3-sulfopropyl)-1,3-benzoxazol-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-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid (PubChem CID 91172833) has the molecular formula C22H20Cl3N2O7S2+ and a molecular weight of 594.90 g/mol. Its IUPAC name is 2-[5-chloro-2-[2-[[5,6-dichloro-3-(3-sulfopropyl)-1,3-benzoxazol-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-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid
PubChem CID91172833
Molecular FormulaC22H20Cl3N2O7S2+
Molecular Weight594.90 g/mol
Exact Mass592.98
IUPAC Name2-[5-chloro-2-[2-[[5,6-dichloro-3-(3-sulfopropyl)-1,3-benzoxazol-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)cc2N1CCCS(=O)(=O)O
InChIInChI=1S/C22H19Cl3N2O7S2/c1-2-12(7-20-27(11-21(28)29)16-10-18(25)35-22(16)34-20)6-19-26(4-3-5-36(30,31)32)15-8-13(23)14(24)9-17(15)33-19/h6-10H,2-5,11H2,1H3,(H-,28,29,30,31,32)/p+1
InChIKeyDOHBHHJPOPCCMI-UHFFFAOYSA-O
XLogP5.64
TPSA121.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.90
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-3-(3-sulfopropyl)-1,3-benzoxazol-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-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid (CID 91172833) is 2-[5-chloro-2-[2-[[5,6-dichloro-3-(3-sulfopropyl)-1,3-benzoxazol-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-3-(3-sulfopropyl)-1,3-benzoxazol-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-3-(3-sulfopropyl)-1,3-benzoxazol-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)cc2N1CCCS(=O)(=O)O.
What is the InChIKey of 2-[5-chloro-2-[2-[[5,6-dichloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid?
The InChIKey is DOHBHHJPOPCCMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19Cl3N2O7S2/c1-2-12(7-20-27(11-21(28)29)16-10-18(25)35-22(16)34-20)6-19-26(4-3-5-36(30,31)32)15-8-13(23)14(24)9-17(15)33-19/h6-10H,2-5,11H2,1H3,(H-,28,29,30,31,32)/p+1.
What are the key properties of 2-[5-chloro-2-[2-[[5,6-dichloro-3-(3-sulfopropyl)-1,3-benzoxazol-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-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid has a molecular weight of 594.90 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[2-[[5,6-dichloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid is sourced from PubChem (CID 91172833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).