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

C18H14Cl3N2O8S3- — CID 59893291

IUPAC3-[5-chloro-2-[[4,6-dichloro-3-(sulfonatomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
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-M
MW588.88 g/mol
LogP3.69
Rot. Bonds7

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

3-[5-chloro-2-[[4,6-dichloro-3-(sulfonatomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 59893291) has the molecular formula C18H14Cl3N2O8S3- and a molecular weight of 588.88 g/mol. Its IUPAC name is 3-[5-chloro-2-[[4,6-dichloro-3-(sulfonatomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[5-chloro-2-[[4,6-dichloro-3-(sulfonatomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
PubChem CID59893291
Molecular FormulaC18H14Cl3N2O8S3-
Molecular Weight588.88 g/mol
Exact Mass586.90
IUPAC Name3-[5-chloro-2-[[4,6-dichloro-3-(sulfonatomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
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-M
XLogP3.69
TPSA143.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.88
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-(sulfonatomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[5-chloro-2-[[4,6-dichloro-3-(sulfonatomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 59893291) is 3-[5-chloro-2-[[4,6-dichloro-3-(sulfonatomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[5-chloro-2-[[4,6-dichloro-3-(sulfonatomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[5-chloro-2-[[4,6-dichloro-3-(sulfonatomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate 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-(sulfonatomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The InChIKey is HDJIIZVJWBPYGB-UHFFFAOYSA-M. 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-(sulfonatomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?
3-[5-chloro-2-[[4,6-dichloro-3-(sulfonatomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 588.88 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[[4,6-dichloro-3-(sulfonatomethyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 59893291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).