5-hydroxy-7-[4-[(6-iodo-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one

C26H21IN2O4S — CID 122195321

IUPAC5-hydroxy-7-[4-[(6-iodo-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2cc(OCCCCNc3nc4ccc(I)cc4s3)cc(O)c12
InChIInChI=1S/C26H21IN2O4S/c27-17-8-9-19-24(12-17)34-26(29-19)28-10-4-5-11-32-18-13-20(30)25-21(31)15-22(33-23(25)14-18)16-6-2-1-3-7-16/h1-3,6-9,12-15,30H,4-5,10-11H2,(H,28,29)
InChIKeyUPZUGMOIVOCUIN-UHFFFAOYSA-N
MW584.44 g/mol
LogP6.65
Rot. Bonds8

About 5-hydroxy-7-[4-[(6-iodo-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one

5-hydroxy-7-[4-[(6-iodo-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one (PubChem CID 122195321) has the molecular formula C26H21IN2O4S and a molecular weight of 584.44 g/mol. Its IUPAC name is 5-hydroxy-7-[4-[(6-iodo-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one.

Molecular Properties

Compound Name5-hydroxy-7-[4-[(6-iodo-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one
PubChem CID122195321
Molecular FormulaC26H21IN2O4S
Molecular Weight584.44 g/mol
Exact Mass584.03
IUPAC Name5-hydroxy-7-[4-[(6-iodo-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2cc(OCCCCNc3nc4ccc(I)cc4s3)cc(O)c12
InChIInChI=1S/C26H21IN2O4S/c27-17-8-9-19-24(12-17)34-26(29-19)28-10-4-5-11-32-18-13-20(30)25-21(31)15-22(33-23(25)14-18)16-6-2-1-3-7-16/h1-3,6-9,12-15,30H,4-5,10-11H2,(H,28,29)
InChIKeyUPZUGMOIVOCUIN-UHFFFAOYSA-N
XLogP6.65
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.44
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-[4-[(6-iodo-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one?
The IUPAC name of 5-hydroxy-7-[4-[(6-iodo-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one (CID 122195321) is 5-hydroxy-7-[4-[(6-iodo-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one.
What is the SMILES notation for 5-hydroxy-7-[4-[(6-iodo-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one?
The canonical SMILES for 5-hydroxy-7-[4-[(6-iodo-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one is O=c1cc(-c2ccccc2)oc2cc(OCCCCNc3nc4ccc(I)cc4s3)cc(O)c12.
What is the InChIKey of 5-hydroxy-7-[4-[(6-iodo-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one?
The InChIKey is UPZUGMOIVOCUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21IN2O4S/c27-17-8-9-19-24(12-17)34-26(29-19)28-10-4-5-11-32-18-13-20(30)25-21(31)15-22(33-23(25)14-18)16-6-2-1-3-7-16/h1-3,6-9,12-15,30H,4-5,10-11H2,(H,28,29).
What are the key properties of 5-hydroxy-7-[4-[(6-iodo-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one?
5-hydroxy-7-[4-[(6-iodo-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one has a molecular weight of 584.44 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-[4-[(6-iodo-1,3-benzothiazol-2-yl)amino]butoxy]-2-phenylchromen-4-one is sourced from PubChem (CID 122195321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).