3-[2-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-3-yl]propane-1-sulfonate

C22H20Cl2N2O6S3 — CID 58635165

IUPAC3-[2-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-3-yl]propane-1-sulfonate
SMILESCCC(=Cc1sc2cc(Cl)sc2[n+]1CCCS(=O)(=O)[O-])C=C1Oc2ccc(Cl)cc2N1CC(=O)O
InChIInChI=1S/C22H20Cl2N2O6S3/c1-2-13(8-19-26(12-21(27)28)15-10-14(23)4-5-16(15)32-19)9-20-25(6-3-7-35(29,30)31)22-17(33-20)11-18(24)34-22/h4-5,8-11H,2-3,6-7,12H2,1H3,(H-,27,28,29,30,31)
InChIKeyMRBJSXIJDSLRBC-UHFFFAOYSA-N
MW575.52 g/mol
LogP5.11
Rot. Bonds9

About 3-[2-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-3-yl]propane-1-sulfonate

3-[2-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 58635165) has the molecular formula C22H20Cl2N2O6S3 and a molecular weight of 575.52 g/mol. Its IUPAC name is 3-[2-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-3-yl]propane-1-sulfonate
PubChem CID58635165
Molecular FormulaC22H20Cl2N2O6S3
Molecular Weight575.52 g/mol
Exact Mass573.99
IUPAC Name3-[2-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-3-yl]propane-1-sulfonate
SMILESCCC(=Cc1sc2cc(Cl)sc2[n+]1CCCS(=O)(=O)[O-])C=C1Oc2ccc(Cl)cc2N1CC(=O)O
InChIInChI=1S/C22H20Cl2N2O6S3/c1-2-13(8-19-26(12-21(27)28)15-10-14(23)4-5-16(15)32-19)9-20-25(6-3-7-35(29,30)31)22-17(33-20)11-18(24)34-22/h4-5,8-11H,2-3,6-7,12H2,1H3,(H-,27,28,29,30,31)
InChIKeyMRBJSXIJDSLRBC-UHFFFAOYSA-N
XLogP5.11
TPSA110.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.52
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-[2-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-3-yl]propane-1-sulfonate (CID 58635165) is 3-[2-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-3-yl]propane-1-sulfonate is CCC(=Cc1sc2cc(Cl)sc2[n+]1CCCS(=O)(=O)[O-])C=C1Oc2ccc(Cl)cc2N1CC(=O)O.
What is the InChIKey of 3-[2-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-3-yl]propane-1-sulfonate?
The InChIKey is MRBJSXIJDSLRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O6S3/c1-2-13(8-19-26(12-21(27)28)15-10-14(23)4-5-16(15)32-19)9-20-25(6-3-7-35(29,30)31)22-17(33-20)11-18(24)34-22/h4-5,8-11H,2-3,6-7,12H2,1H3,(H-,27,28,29,30,31).
What are the key properties of 3-[2-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-3-yl]propane-1-sulfonate?
3-[2-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 575.52 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 58635165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).