3-benzyl-7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methylchromen-2-one

C23H22N2O4S — CID 162516400

IUPAC3-benzyl-7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methylchromen-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(OCC(O)CNc3nccs3)ccc12
InChIInChI=1S/C23H22N2O4S/c1-15-19-8-7-18(28-14-17(26)13-25-23-24-9-10-30-23)12-21(19)29-22(27)20(15)11-16-5-3-2-4-6-16/h2-10,12,17,26H,11,13-14H2,1H3,(H,24,25)
InChIKeyCCCPCXBHSLNFDJ-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.00
Rot. Bonds8

About 3-benzyl-7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methylchromen-2-one

3-benzyl-7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methylchromen-2-one (PubChem CID 162516400) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 3-benzyl-7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name3-benzyl-7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methylchromen-2-one
PubChem CID162516400
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name3-benzyl-7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methylchromen-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(OCC(O)CNc3nccs3)ccc12
InChIInChI=1S/C23H22N2O4S/c1-15-19-8-7-18(28-14-17(26)13-25-23-24-9-10-30-23)12-21(19)29-22(27)20(15)11-16-5-3-2-4-6-16/h2-10,12,17,26H,11,13-14H2,1H3,(H,24,25)
InChIKeyCCCPCXBHSLNFDJ-UHFFFAOYSA-N
XLogP4.00
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.00
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 3-benzyl-7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methylchromen-2-one?
The IUPAC name of 3-benzyl-7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methylchromen-2-one (CID 162516400) is 3-benzyl-7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methylchromen-2-one.
What is the SMILES notation for 3-benzyl-7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methylchromen-2-one?
The canonical SMILES for 3-benzyl-7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methylchromen-2-one is Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(O)CNc3nccs3)ccc12.
What is the InChIKey of 3-benzyl-7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methylchromen-2-one?
The InChIKey is CCCPCXBHSLNFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-15-19-8-7-18(28-14-17(26)13-25-23-24-9-10-30-23)12-21(19)29-22(27)20(15)11-16-5-3-2-4-6-16/h2-10,12,17,26H,11,13-14H2,1H3,(H,24,25).
What are the key properties of 3-benzyl-7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methylchromen-2-one?
3-benzyl-7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methylchromen-2-one has a molecular weight of 422.51 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methylchromen-2-one is sourced from PubChem (CID 162516400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).