5-(4-chloro-3-fluorophenyl)-6-(6-ethoxy-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid

C23H23ClFN3O3S — CID 70236938

IUPAC5-(4-chloro-3-fluorophenyl)-6-(6-ethoxy-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
SMILESCCOc1ccc(C2(C)N=C3SC(C(=O)O)=C(C(C)C)N3C2c2ccc(Cl)c(F)c2)cn1
InChIInChI=1S/C23H23ClFN3O3S/c1-5-31-17-9-7-14(11-26-17)23(4)20(13-6-8-15(24)16(25)10-13)28-18(12(2)3)19(21(29)30)32-22(28)27-23/h6-12,20H,5H2,1-4H3,(H,29,30)
InChIKeyNTGAUPHDJNVREO-UHFFFAOYSA-N
MW475.97 g/mol
LogP5.60
Rot. Bonds6

About 5-(4-chloro-3-fluorophenyl)-6-(6-ethoxy-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid

5-(4-chloro-3-fluorophenyl)-6-(6-ethoxy-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid (PubChem CID 70236938) has the molecular formula C23H23ClFN3O3S and a molecular weight of 475.97 g/mol. Its IUPAC name is 5-(4-chloro-3-fluorophenyl)-6-(6-ethoxy-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-chloro-3-fluorophenyl)-6-(6-ethoxy-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
PubChem CID70236938
Molecular FormulaC23H23ClFN3O3S
Molecular Weight475.97 g/mol
Exact Mass475.11
IUPAC Name5-(4-chloro-3-fluorophenyl)-6-(6-ethoxy-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
SMILESCCOc1ccc(C2(C)N=C3SC(C(=O)O)=C(C(C)C)N3C2c2ccc(Cl)c(F)c2)cn1
InChIInChI=1S/C23H23ClFN3O3S/c1-5-31-17-9-7-14(11-26-17)23(4)20(13-6-8-15(24)16(25)10-13)28-18(12(2)3)19(21(29)30)32-22(28)27-23/h6-12,20H,5H2,1-4H3,(H,29,30)
InChIKeyNTGAUPHDJNVREO-UHFFFAOYSA-N
XLogP5.60
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.97
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-fluorophenyl)-6-(6-ethoxy-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
The IUPAC name of 5-(4-chloro-3-fluorophenyl)-6-(6-ethoxy-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid (CID 70236938) is 5-(4-chloro-3-fluorophenyl)-6-(6-ethoxy-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid.
What is the SMILES notation for 5-(4-chloro-3-fluorophenyl)-6-(6-ethoxy-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
The canonical SMILES for 5-(4-chloro-3-fluorophenyl)-6-(6-ethoxy-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid is CCOc1ccc(C2(C)N=C3SC(C(=O)O)=C(C(C)C)N3C2c2ccc(Cl)c(F)c2)cn1.
What is the InChIKey of 5-(4-chloro-3-fluorophenyl)-6-(6-ethoxy-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
The InChIKey is NTGAUPHDJNVREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O3S/c1-5-31-17-9-7-14(11-26-17)23(4)20(13-6-8-15(24)16(25)10-13)28-18(12(2)3)19(21(29)30)32-22(28)27-23/h6-12,20H,5H2,1-4H3,(H,29,30).
What are the key properties of 5-(4-chloro-3-fluorophenyl)-6-(6-ethoxy-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
5-(4-chloro-3-fluorophenyl)-6-(6-ethoxy-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid has a molecular weight of 475.97 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-fluorophenyl)-6-(6-ethoxy-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid is sourced from PubChem (CID 70236938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).