ethane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate

C23H28BrCl2N3O2S — CID 156849297

IUPACethane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
SMILESCC.CC.COC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(C(C)C)s1
InChIInChI=1S/C19H16BrCl2N3O2S.2C2H6/c1-9(2)16-15(10-4-5-13(21)14(22)6-10)24-19(28-16)25-17-12(18(26)27-3)7-11(20)8-23-17;2*1-2/h4-9H,1-3H3,(H,23,24,25);2*1-2H3
InChIKeyRKFWWQVKHDMYQX-UHFFFAOYSA-N
MW561.37 g/mol
LogP8.98
Rot. Bonds5

About ethane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate

ethane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate (PubChem CID 156849297) has the molecular formula C23H28BrCl2N3O2S and a molecular weight of 561.37 g/mol. Its IUPAC name is ethane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
PubChem CID156849297
Molecular FormulaC23H28BrCl2N3O2S
Molecular Weight561.37 g/mol
Exact Mass559.05
IUPAC Nameethane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
SMILESCC.CC.COC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(C(C)C)s1
InChIInChI=1S/C19H16BrCl2N3O2S.2C2H6/c1-9(2)16-15(10-4-5-13(21)14(22)6-10)24-19(28-16)25-17-12(18(26)27-3)7-11(20)8-23-17;2*1-2/h4-9H,1-3H3,(H,23,24,25);2*1-2H3
InChIKeyRKFWWQVKHDMYQX-UHFFFAOYSA-N
XLogP8.98
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.37
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The IUPAC name of ethane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate (CID 156849297) is ethane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate is CC.CC.COC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(C(C)C)s1.
What is the InChIKey of ethane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The InChIKey is RKFWWQVKHDMYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrCl2N3O2S.2C2H6/c1-9(2)16-15(10-4-5-13(21)14(22)6-10)24-19(28-16)25-17-12(18(26)27-3)7-11(20)8-23-17;2*1-2/h4-9H,1-3H3,(H,23,24,25);2*1-2H3.
What are the key properties of ethane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
ethane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate has a molecular weight of 561.37 g/mol, XLogP of 8.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 156849297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).