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

C21H15BrClN3O2S — CID 19227428

IUPACN-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Nc1nc(-c2ccc(Br)cc2)c(C)s1
InChIInChI=1S/C21H15BrClN3O2S/c1-11-17(19(26-28-11)15-5-3-4-6-16(15)23)20(27)25-21-24-18(12(2)29-21)13-7-9-14(22)10-8-13/h3-10H,1-2H3,(H,24,25,27)
InChIKeyHBOPQYKEKBIPMF-UHFFFAOYSA-N
MW488.79 g/mol
LogP6.75
Rot. Bonds4

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

N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 19227428) has the molecular formula C21H15BrClN3O2S and a molecular weight of 488.79 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID19227428
Molecular FormulaC21H15BrClN3O2S
Molecular Weight488.79 g/mol
Exact Mass486.98
IUPAC NameN-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Nc1nc(-c2ccc(Br)cc2)c(C)s1
InChIInChI=1S/C21H15BrClN3O2S/c1-11-17(19(26-28-11)15-5-3-4-6-16(15)23)20(27)25-21-24-18(12(2)29-21)13-7-9-14(22)10-8-13/h3-10H,1-2H3,(H,24,25,27)
InChIKeyHBOPQYKEKBIPMF-UHFFFAOYSA-N
XLogP6.75
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.79
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 19227428) is N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nc(-c2ccc(Br)cc2)c(C)s1.
What is the InChIKey of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is HBOPQYKEKBIPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrClN3O2S/c1-11-17(19(26-28-11)15-5-3-4-6-16(15)23)20(27)25-21-24-18(12(2)29-21)13-7-9-14(22)10-8-13/h3-10H,1-2H3,(H,24,25,27).
What are the key properties of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 488.79 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 19227428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).