8-[(benzylamino)methyl]-7-hydroxy-4-methyl-6-(2-methyl-1,3-thiazol-4-yl)chromen-2-one

C22H20N2O3S — CID 134159715

IUPAC8-[(benzylamino)methyl]-7-hydroxy-4-methyl-6-(2-methyl-1,3-thiazol-4-yl)chromen-2-one
SMILESCc1nc(-c2cc3c(C)cc(=O)oc3c(CNCc3ccccc3)c2O)cs1
InChIInChI=1S/C22H20N2O3S/c1-13-8-20(25)27-22-16(13)9-17(19-12-28-14(2)24-19)21(26)18(22)11-23-10-15-6-4-3-5-7-15/h3-9,12,23,26H,10-11H2,1-2H3
InChIKeyGZOGHAKYZAFJBT-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.53
Rot. Bonds5

About 8-[(benzylamino)methyl]-7-hydroxy-4-methyl-6-(2-methyl-1,3-thiazol-4-yl)chromen-2-one

8-[(benzylamino)methyl]-7-hydroxy-4-methyl-6-(2-methyl-1,3-thiazol-4-yl)chromen-2-one (PubChem CID 134159715) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 8-[(benzylamino)methyl]-7-hydroxy-4-methyl-6-(2-methyl-1,3-thiazol-4-yl)chromen-2-one.

Molecular Properties

Compound Name8-[(benzylamino)methyl]-7-hydroxy-4-methyl-6-(2-methyl-1,3-thiazol-4-yl)chromen-2-one
PubChem CID134159715
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name8-[(benzylamino)methyl]-7-hydroxy-4-methyl-6-(2-methyl-1,3-thiazol-4-yl)chromen-2-one
SMILESCc1nc(-c2cc3c(C)cc(=O)oc3c(CNCc3ccccc3)c2O)cs1
InChIInChI=1S/C22H20N2O3S/c1-13-8-20(25)27-22-16(13)9-17(19-12-28-14(2)24-19)21(26)18(22)11-23-10-15-6-4-3-5-7-15/h3-9,12,23,26H,10-11H2,1-2H3
InChIKeyGZOGHAKYZAFJBT-UHFFFAOYSA-N
XLogP4.53
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-4,8-dimethyl-6-(thiadiazol-4-yl)chromen-2-one
CID 15896028
methyl 2-[8-[(benzylamino)methyl]-6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride
CID 45370215
8-[(dimethylamino)methyl]-7-hydroxy-6-methyl-3-(2-methyl-1,3-thiazol-4-yl)chromen-4-one
CID 12869161
N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 90626039
2-[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]acetic acid
CID 28864574
2-(3-fluorophenyl)-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]acetamide
CID 17398398
3-[[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid
CID 83967634
4-(2-methyl-1,3-thiazol-4-yl)naphthalene-1-carboxylic acid
CID 174668969
3-(1,3-dioxoisoindol-2-yl)-N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]propanamide
CID 24525146
9-ethyl-5-methylfuro[3,2-g]chromen-7-one
CID 23459775
N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 2543945
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-phenylpropanamide
CID 24509005

Frequently Asked Questions

What is the IUPAC name of 8-[(benzylamino)methyl]-7-hydroxy-4-methyl-6-(2-methyl-1,3-thiazol-4-yl)chromen-2-one?
The IUPAC name of 8-[(benzylamino)methyl]-7-hydroxy-4-methyl-6-(2-methyl-1,3-thiazol-4-yl)chromen-2-one (CID 134159715) is 8-[(benzylamino)methyl]-7-hydroxy-4-methyl-6-(2-methyl-1,3-thiazol-4-yl)chromen-2-one.
What is the SMILES notation for 8-[(benzylamino)methyl]-7-hydroxy-4-methyl-6-(2-methyl-1,3-thiazol-4-yl)chromen-2-one?
The canonical SMILES for 8-[(benzylamino)methyl]-7-hydroxy-4-methyl-6-(2-methyl-1,3-thiazol-4-yl)chromen-2-one is Cc1nc(-c2cc3c(C)cc(=O)oc3c(CNCc3ccccc3)c2O)cs1.
What is the InChIKey of 8-[(benzylamino)methyl]-7-hydroxy-4-methyl-6-(2-methyl-1,3-thiazol-4-yl)chromen-2-one?
The InChIKey is GZOGHAKYZAFJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-13-8-20(25)27-22-16(13)9-17(19-12-28-14(2)24-19)21(26)18(22)11-23-10-15-6-4-3-5-7-15/h3-9,12,23,26H,10-11H2,1-2H3.
What are the key properties of 8-[(benzylamino)methyl]-7-hydroxy-4-methyl-6-(2-methyl-1,3-thiazol-4-yl)chromen-2-one?
8-[(benzylamino)methyl]-7-hydroxy-4-methyl-6-(2-methyl-1,3-thiazol-4-yl)chromen-2-one has a molecular weight of 392.48 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(benzylamino)methyl]-7-hydroxy-4-methyl-6-(2-methyl-1,3-thiazol-4-yl)chromen-2-one is sourced from PubChem (CID 134159715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).