N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(3,4-dichlorophenyl)-2-methylfuran-3-carboxamide

C22H15Cl3N2O2S — CID 18809232

IUPACN-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(3,4-dichlorophenyl)-2-methylfuran-3-carboxamide
SMILESCc1oc(-c2ccc(Cl)c(Cl)c2)cc1C(=O)Nc1ncc(Cc2cccc(Cl)c2)s1
InChIInChI=1S/C22H15Cl3N2O2S/c1-12-17(10-20(29-12)14-5-6-18(24)19(25)9-14)21(28)27-22-26-11-16(30-22)8-13-3-2-4-15(23)7-13/h2-7,9-11H,8H2,1H3,(H,26,27,28)
InChIKeyOYKIKZDNZVHHEO-UHFFFAOYSA-N
MW477.80 g/mol
LogP7.51
Rot. Bonds5

About N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(3,4-dichlorophenyl)-2-methylfuran-3-carboxamide

N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(3,4-dichlorophenyl)-2-methylfuran-3-carboxamide (PubChem CID 18809232) has the molecular formula C22H15Cl3N2O2S and a molecular weight of 477.80 g/mol. Its IUPAC name is N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(3,4-dichlorophenyl)-2-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(3,4-dichlorophenyl)-2-methylfuran-3-carboxamide
PubChem CID18809232
Molecular FormulaC22H15Cl3N2O2S
Molecular Weight477.80 g/mol
Exact Mass475.99
IUPAC NameN-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(3,4-dichlorophenyl)-2-methylfuran-3-carboxamide
SMILESCc1oc(-c2ccc(Cl)c(Cl)c2)cc1C(=O)Nc1ncc(Cc2cccc(Cl)c2)s1
InChIInChI=1S/C22H15Cl3N2O2S/c1-12-17(10-20(29-12)14-5-6-18(24)19(25)9-14)21(28)27-22-26-11-16(30-22)8-13-3-2-4-15(23)7-13/h2-7,9-11H,8H2,1H3,(H,26,27,28)
InChIKeyOYKIKZDNZVHHEO-UHFFFAOYSA-N
XLogP7.51
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.80
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(3,4-dichlorophenyl)-2-methylfuran-3-carboxamide?
The IUPAC name of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(3,4-dichlorophenyl)-2-methylfuran-3-carboxamide (CID 18809232) is N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(3,4-dichlorophenyl)-2-methylfuran-3-carboxamide.
What is the SMILES notation for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(3,4-dichlorophenyl)-2-methylfuran-3-carboxamide?
The canonical SMILES for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(3,4-dichlorophenyl)-2-methylfuran-3-carboxamide is Cc1oc(-c2ccc(Cl)c(Cl)c2)cc1C(=O)Nc1ncc(Cc2cccc(Cl)c2)s1.
What is the InChIKey of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(3,4-dichlorophenyl)-2-methylfuran-3-carboxamide?
The InChIKey is OYKIKZDNZVHHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3N2O2S/c1-12-17(10-20(29-12)14-5-6-18(24)19(25)9-14)21(28)27-22-26-11-16(30-22)8-13-3-2-4-15(23)7-13/h2-7,9-11H,8H2,1H3,(H,26,27,28).
What are the key properties of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(3,4-dichlorophenyl)-2-methylfuran-3-carboxamide?
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(3,4-dichlorophenyl)-2-methylfuran-3-carboxamide has a molecular weight of 477.80 g/mol, XLogP of 7.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(3,4-dichlorophenyl)-2-methylfuran-3-carboxamide is sourced from PubChem (CID 18809232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).