3-[5-chloro-2-[[4,6-dichloro-3-(sulfomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

C18H16Cl3N2O8S3+ — CID 59893292

IUPAC3-[5-chloro-2-[[4,6-dichloro-3-(sulfomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
SMILESCc1cc2c(cc1Cl)N(CCCS(=O)(=O)O)C(=Cc1sc3c(Cl)oc(Cl)c3[n+]1CS(=O)(=O)O)O2
InChIInChI=1S/C18H15Cl3N2O8S3/c1-9-5-12-11(6-10(9)19)22(3-2-4-33(24,25)26)13(30-12)7-14-23(8-34(27,28)29)15-16(32-14)18(21)31-17(15)20/h5-7H,2-4,8H2,1H3,(H-,24,25,26,27,28,29)/p+1
InChIKeyHDJIIZVJWBPYGB-UHFFFAOYSA-O
MW590.89 g/mol
LogP4.37
Rot. Bonds7

About 3-[5-chloro-2-[[4,6-dichloro-3-(sulfomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

3-[5-chloro-2-[[4,6-dichloro-3-(sulfomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (PubChem CID 59893292) has the molecular formula C18H16Cl3N2O8S3+ and a molecular weight of 590.89 g/mol. Its IUPAC name is 3-[5-chloro-2-[[4,6-dichloro-3-(sulfomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[[4,6-dichloro-3-(sulfomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
PubChem CID59893292
Molecular FormulaC18H16Cl3N2O8S3+
Molecular Weight590.89 g/mol
Exact Mass588.91
IUPAC Name3-[5-chloro-2-[[4,6-dichloro-3-(sulfomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
SMILESCc1cc2c(cc1Cl)N(CCCS(=O)(=O)O)C(=Cc1sc3c(Cl)oc(Cl)c3[n+]1CS(=O)(=O)O)O2
InChIInChI=1S/C18H15Cl3N2O8S3/c1-9-5-12-11(6-10(9)19)22(3-2-4-33(24,25)26)13(30-12)7-14-23(8-34(27,28)29)15-16(32-14)18(21)31-17(15)20/h5-7H,2-4,8H2,1H3,(H-,24,25,26,27,28,29)/p+1
InChIKeyHDJIIZVJWBPYGB-UHFFFAOYSA-O
XLogP4.37
TPSA138.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.89
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', '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 3-[5-chloro-2-[[4,6-dichloro-3-(sulfomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[5-chloro-2-[[4,6-dichloro-3-(sulfomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (CID 59893292) is 3-[5-chloro-2-[[4,6-dichloro-3-(sulfomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-chloro-2-[[4,6-dichloro-3-(sulfomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-chloro-2-[[4,6-dichloro-3-(sulfomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is Cc1cc2c(cc1Cl)N(CCCS(=O)(=O)O)C(=Cc1sc3c(Cl)oc(Cl)c3[n+]1CS(=O)(=O)O)O2.
What is the InChIKey of 3-[5-chloro-2-[[4,6-dichloro-3-(sulfomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
The InChIKey is HDJIIZVJWBPYGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15Cl3N2O8S3/c1-9-5-12-11(6-10(9)19)22(3-2-4-33(24,25)26)13(30-12)7-14-23(8-34(27,28)29)15-16(32-14)18(21)31-17(15)20/h5-7H,2-4,8H2,1H3,(H-,24,25,26,27,28,29)/p+1.
What are the key properties of 3-[5-chloro-2-[[4,6-dichloro-3-(sulfomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
3-[5-chloro-2-[[4,6-dichloro-3-(sulfomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid has a molecular weight of 590.89 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[[4,6-dichloro-3-(sulfomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59893292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).