6-chloro-4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one

C21H17ClN2O4S — CID 42088176

IUPAC6-chloro-4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one
SMILESCOc1ccc(Cc2nnc(SCc3cc(=O)oc4cc(C)c(Cl)cc34)o2)cc1
InChIInChI=1S/C21H17ClN2O4S/c1-12-7-18-16(10-17(12)22)14(9-20(25)27-18)11-29-21-24-23-19(28-21)8-13-3-5-15(26-2)6-4-13/h3-7,9-10H,8,11H2,1-2H3
InChIKeyKMTLGEWZZYWZSK-UHFFFAOYSA-N
MW428.90 g/mol
LogP5.03
Rot. Bonds6

About 6-chloro-4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one

6-chloro-4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one (PubChem CID 42088176) has the molecular formula C21H17ClN2O4S and a molecular weight of 428.90 g/mol. Its IUPAC name is 6-chloro-4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one
PubChem CID42088176
Molecular FormulaC21H17ClN2O4S
Molecular Weight428.90 g/mol
Exact Mass428.06
IUPAC Name6-chloro-4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one
SMILESCOc1ccc(Cc2nnc(SCc3cc(=O)oc4cc(C)c(Cl)cc34)o2)cc1
InChIInChI=1S/C21H17ClN2O4S/c1-12-7-18-16(10-17(12)22)14(9-20(25)27-18)11-29-21-24-23-19(28-21)8-13-3-5-15(26-2)6-4-13/h3-7,9-10H,8,11H2,1-2H3
InChIKeyKMTLGEWZZYWZSK-UHFFFAOYSA-N
XLogP5.03
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.90
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 7420215
6-chloro-4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 30114047
2-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 56735072
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
CID 7861892
7-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7816378
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 51173951
4-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one
CID 46793844
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 38877510
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 9484318
6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
CID 2689304
4-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 31635262
6-chloro-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 7816366

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one?
The IUPAC name of 6-chloro-4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one (CID 42088176) is 6-chloro-4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one.
What is the SMILES notation for 6-chloro-4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one?
The canonical SMILES for 6-chloro-4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one is COc1ccc(Cc2nnc(SCc3cc(=O)oc4cc(C)c(Cl)cc34)o2)cc1.
What is the InChIKey of 6-chloro-4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one?
The InChIKey is KMTLGEWZZYWZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4S/c1-12-7-18-16(10-17(12)22)14(9-20(25)27-18)11-29-21-24-23-19(28-21)8-13-3-5-15(26-2)6-4-13/h3-7,9-10H,8,11H2,1-2H3.
What are the key properties of 6-chloro-4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one?
6-chloro-4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one has a molecular weight of 428.90 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one is sourced from PubChem (CID 42088176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).