2-[5-chloro-2-[[5,6-dimethyl-1-(sulfomethyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid

C18H16ClN2O6S3+ — CID 59893280

IUPAC2-[5-chloro-2-[[5,6-dimethyl-1-(sulfomethyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid
SMILESCc1sc2oc(C=C3Sc4ccc(Cl)cc4N3CC(=O)O)[n+](CS(=O)(=O)O)c2c1C
InChIInChI=1S/C18H15ClN2O6S3/c1-9-10(2)28-18-17(9)21(8-30(24,25)26)14(27-18)6-15-20(7-16(22)23)12-5-11(19)3-4-13(12)29-15/h3-6H,7-8H2,1-2H3,(H-,22,23,24,25,26)/p+1
InChIKeyDUSHSCGPUHPGOL-UHFFFAOYSA-O
MW487.99 g/mol
LogP3.89
Rot. Bonds5

About 2-[5-chloro-2-[[5,6-dimethyl-1-(sulfomethyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid

2-[5-chloro-2-[[5,6-dimethyl-1-(sulfomethyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid (PubChem CID 59893280) has the molecular formula C18H16ClN2O6S3+ and a molecular weight of 487.99 g/mol. Its IUPAC name is 2-[5-chloro-2-[[5,6-dimethyl-1-(sulfomethyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[[5,6-dimethyl-1-(sulfomethyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid
PubChem CID59893280
Molecular FormulaC18H16ClN2O6S3+
Molecular Weight487.99 g/mol
Exact Mass486.99
IUPAC Name2-[5-chloro-2-[[5,6-dimethyl-1-(sulfomethyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid
SMILESCc1sc2oc(C=C3Sc4ccc(Cl)cc4N3CC(=O)O)[n+](CS(=O)(=O)O)c2c1C
InChIInChI=1S/C18H15ClN2O6S3/c1-9-10(2)28-18-17(9)21(8-30(24,25)26)14(27-18)6-15-20(7-16(22)23)12-5-11(19)3-4-13(12)29-15/h3-6H,7-8H2,1-2H3,(H-,22,23,24,25,26)/p+1
InChIKeyDUSHSCGPUHPGOL-UHFFFAOYSA-O
XLogP3.89
TPSA111.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[5-chloro-2-[[5,6-dimethyl-1-(sulfomethyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[5-chloro-2-[[5,6-dimethyl-1-(sulfomethyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid (CID 59893280) is 2-[5-chloro-2-[[5,6-dimethyl-1-(sulfomethyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[[5,6-dimethyl-1-(sulfomethyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[[5,6-dimethyl-1-(sulfomethyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid is Cc1sc2oc(C=C3Sc4ccc(Cl)cc4N3CC(=O)O)[n+](CS(=O)(=O)O)c2c1C.
What is the InChIKey of 2-[5-chloro-2-[[5,6-dimethyl-1-(sulfomethyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid?
The InChIKey is DUSHSCGPUHPGOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15ClN2O6S3/c1-9-10(2)28-18-17(9)21(8-30(24,25)26)14(27-18)6-15-20(7-16(22)23)12-5-11(19)3-4-13(12)29-15/h3-6H,7-8H2,1-2H3,(H-,22,23,24,25,26)/p+1.
What are the key properties of 2-[5-chloro-2-[[5,6-dimethyl-1-(sulfomethyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid?
2-[5-chloro-2-[[5,6-dimethyl-1-(sulfomethyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid has a molecular weight of 487.99 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[[5,6-dimethyl-1-(sulfomethyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 59893280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).