2-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetic acid

C22H21Cl2N2O6S3+ — CID 58635166

IUPAC2-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetic acid
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)/p+1
InChIKeyMRBJSXIJDSLRBC-UHFFFAOYSA-O
MW576.53 g/mol
LogP5.45
Rot. Bonds9

About 2-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetic acid

2-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetic acid (PubChem CID 58635166) has the molecular formula C22H21Cl2N2O6S3+ and a molecular weight of 576.53 g/mol. Its IUPAC name is 2-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetic acid
PubChem CID58635166
Molecular FormulaC22H21Cl2N2O6S3+
Molecular Weight576.53 g/mol
Exact Mass574.99
IUPAC Name2-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetic acid
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)/p+1
InChIKeyMRBJSXIJDSLRBC-UHFFFAOYSA-O
XLogP5.45
TPSA108.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.53
LogP ≤ 55.45
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-chloro-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetic acid?
The IUPAC name of 2-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetic acid (CID 58635166) is 2-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetic acid is CCC(=Cc1sc2cc(Cl)sc2[n+]1CCCS(=O)(=O)O)C=C1Oc2ccc(Cl)cc2N1CC(=O)O.
What is the InChIKey of 2-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetic acid?
The InChIKey is MRBJSXIJDSLRBC-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 2-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetic acid?
2-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetic acid has a molecular weight of 576.53 g/mol, XLogP of 5.45, 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-chloro-3-(3-sulfopropyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]acetic acid is sourced from PubChem (CID 58635166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).