7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[(4-phenylphenyl)methyl]chromen-2-one

C29H26N2O4S — CID 162516432

IUPAC7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[(4-phenylphenyl)methyl]chromen-2-one
SMILESCc1c(Cc2ccc(-c3ccccc3)cc2)c(=O)oc2cc(OCC(O)CNc3nccs3)ccc12
InChIInChI=1S/C29H26N2O4S/c1-19-25-12-11-24(34-18-23(32)17-31-29-30-13-14-36-29)16-27(25)35-28(33)26(19)15-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h2-14,16,23,32H,15,17-18H2,1H3,(H,30,31)
InChIKeyZBOKNLXDBMUSQE-UHFFFAOYSA-N
MW498.60 g/mol
LogP5.67
Rot. Bonds9

About 7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[(4-phenylphenyl)methyl]chromen-2-one

7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[(4-phenylphenyl)methyl]chromen-2-one (PubChem CID 162516432) has the molecular formula C29H26N2O4S and a molecular weight of 498.60 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[(4-phenylphenyl)methyl]chromen-2-one.

Molecular Properties

Compound Name7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[(4-phenylphenyl)methyl]chromen-2-one
PubChem CID162516432
Molecular FormulaC29H26N2O4S
Molecular Weight498.60 g/mol
Exact Mass498.16
IUPAC Name7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[(4-phenylphenyl)methyl]chromen-2-one
SMILESCc1c(Cc2ccc(-c3ccccc3)cc2)c(=O)oc2cc(OCC(O)CNc3nccs3)ccc12
InChIInChI=1S/C29H26N2O4S/c1-19-25-12-11-24(34-18-23(32)17-31-29-30-13-14-36-29)16-27(25)35-28(33)26(19)15-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h2-14,16,23,32H,15,17-18H2,1H3,(H,30,31)
InChIKeyZBOKNLXDBMUSQE-UHFFFAOYSA-N
XLogP5.67
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[(4-phenylphenyl)methyl]chromen-2-one?
The IUPAC name of 7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[(4-phenylphenyl)methyl]chromen-2-one (CID 162516432) is 7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[(4-phenylphenyl)methyl]chromen-2-one.
What is the SMILES notation for 7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[(4-phenylphenyl)methyl]chromen-2-one?
The canonical SMILES for 7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[(4-phenylphenyl)methyl]chromen-2-one is Cc1c(Cc2ccc(-c3ccccc3)cc2)c(=O)oc2cc(OCC(O)CNc3nccs3)ccc12.
What is the InChIKey of 7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[(4-phenylphenyl)methyl]chromen-2-one?
The InChIKey is ZBOKNLXDBMUSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4S/c1-19-25-12-11-24(34-18-23(32)17-31-29-30-13-14-36-29)16-27(25)35-28(33)26(19)15-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h2-14,16,23,32H,15,17-18H2,1H3,(H,30,31).
What are the key properties of 7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[(4-phenylphenyl)methyl]chromen-2-one?
7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[(4-phenylphenyl)methyl]chromen-2-one has a molecular weight of 498.60 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[(4-phenylphenyl)methyl]chromen-2-one is sourced from PubChem (CID 162516432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).