3-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]benzamide

C22H19BrFN3O2S2 — CID 25074026

IUPAC3-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]benzamide
SMILESCc1nc(C(=O)N2CSC[C@H]2CNC(=O)c2cccc(Br)c2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C22H19BrFN3O2S2/c1-13-26-19(20(31-13)14-5-7-17(24)8-6-14)22(29)27-12-30-11-18(27)10-25-21(28)15-3-2-4-16(23)9-15/h2-9,18H,10-12H2,1H3,(H,25,28)/t18-/m1/s1
InChIKeyFGDCIPFPMFCOSG-GOSISDBHSA-N
MW520.45 g/mol
LogP4.97
Rot. Bonds5

About 3-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]benzamide

3-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]benzamide (PubChem CID 25074026) has the molecular formula C22H19BrFN3O2S2 and a molecular weight of 520.45 g/mol. Its IUPAC name is 3-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]benzamide
PubChem CID25074026
Molecular FormulaC22H19BrFN3O2S2
Molecular Weight520.45 g/mol
Exact Mass519.01
IUPAC Name3-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]benzamide
SMILESCc1nc(C(=O)N2CSC[C@H]2CNC(=O)c2cccc(Br)c2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C22H19BrFN3O2S2/c1-13-26-19(20(31-13)14-5-7-17(24)8-6-14)22(29)27-12-30-11-18(27)10-25-21(28)15-3-2-4-16(23)9-15/h2-9,18H,10-12H2,1H3,(H,25,28)/t18-/m1/s1
InChIKeyFGDCIPFPMFCOSG-GOSISDBHSA-N
XLogP4.97
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.45
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]benzamide?
The IUPAC name of 3-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]benzamide (CID 25074026) is 3-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]benzamide?
The canonical SMILES for 3-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]benzamide is Cc1nc(C(=O)N2CSC[C@H]2CNC(=O)c2cccc(Br)c2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of 3-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]benzamide?
The InChIKey is FGDCIPFPMFCOSG-GOSISDBHSA-N. The full InChI is InChI=1S/C22H19BrFN3O2S2/c1-13-26-19(20(31-13)14-5-7-17(24)8-6-14)22(29)27-12-30-11-18(27)10-25-21(28)15-3-2-4-16(23)9-15/h2-9,18H,10-12H2,1H3,(H,25,28)/t18-/m1/s1.
What are the key properties of 3-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]benzamide?
3-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]benzamide has a molecular weight of 520.45 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]benzamide is sourced from PubChem (CID 25074026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).