6-chloro-7-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-4-methylchromen-2-one

C21H16ClNO4S — CID 38896838

IUPAC6-chloro-7-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-4-methylchromen-2-one
SMILESCOc1cccc(-c2nc(COc3cc4oc(=O)cc(C)c4cc3Cl)cs2)c1
InChIInChI=1S/C21H16ClNO4S/c1-12-6-20(24)27-18-9-19(17(22)8-16(12)18)26-10-14-11-28-21(23-14)13-4-3-5-15(7-13)25-2/h3-9,11H,10H2,1-2H3
InChIKeyYQXKFBJOJFMZQJ-UHFFFAOYSA-N
MW413.88 g/mol
LogP5.47
Rot. Bonds5

About 6-chloro-7-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-4-methylchromen-2-one

6-chloro-7-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-4-methylchromen-2-one (PubChem CID 38896838) has the molecular formula C21H16ClNO4S and a molecular weight of 413.88 g/mol. Its IUPAC name is 6-chloro-7-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-7-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-4-methylchromen-2-one
PubChem CID38896838
Molecular FormulaC21H16ClNO4S
Molecular Weight413.88 g/mol
Exact Mass413.05
IUPAC Name6-chloro-7-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-4-methylchromen-2-one
SMILESCOc1cccc(-c2nc(COc3cc4oc(=O)cc(C)c4cc3Cl)cs2)c1
InChIInChI=1S/C21H16ClNO4S/c1-12-6-20(24)27-18-9-19(17(22)8-16(12)18)26-10-14-11-28-21(23-14)13-4-3-5-15(7-13)25-2/h3-9,11H,10H2,1-2H3
InChIKeyYQXKFBJOJFMZQJ-UHFFFAOYSA-N
XLogP5.47
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.88
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one
CID 30559627
N-[4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 30766722
6-chloro-4-methyl-7-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]chromen-2-one
CID 39527648
2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-5-nitrobenzaldehyde
CID 38926198
1-[3-methoxy-4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]ethanone
CID 26036629
6-chloro-4-methyl-7-(1,2-thiazol-5-ylmethoxy)chromen-2-one
CID 166372173
2-(3-methoxyphenyl)-4-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazole
CID 134051441
4-[(5-fluoro-2-nitrophenoxy)methyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 9492660
6-chloro-7-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methoxy]-4-methylchromen-2-one
CID 27015894
6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methylchromen-2-one
CID 2913583
1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-one
CID 8934402
4-(2-chloroethyl)-2-(3-methoxyphenyl)-1,3-thiazole
CID 82088342

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-4-methylchromen-2-one?
The IUPAC name of 6-chloro-7-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-4-methylchromen-2-one (CID 38896838) is 6-chloro-7-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-4-methylchromen-2-one.
What is the SMILES notation for 6-chloro-7-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-4-methylchromen-2-one?
The canonical SMILES for 6-chloro-7-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-4-methylchromen-2-one is COc1cccc(-c2nc(COc3cc4oc(=O)cc(C)c4cc3Cl)cs2)c1.
What is the InChIKey of 6-chloro-7-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-4-methylchromen-2-one?
The InChIKey is YQXKFBJOJFMZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO4S/c1-12-6-20(24)27-18-9-19(17(22)8-16(12)18)26-10-14-11-28-21(23-14)13-4-3-5-15(7-13)25-2/h3-9,11H,10H2,1-2H3.
What are the key properties of 6-chloro-7-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-4-methylchromen-2-one?
6-chloro-7-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-4-methylchromen-2-one has a molecular weight of 413.88 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-4-methylchromen-2-one is sourced from PubChem (CID 38896838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).