N-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]-3-phenylpropanamide

C31H27FN4O4S — CID 142861687

IUPACN-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NCC(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C31H27FN4O4S/c32-23-8-4-9-25(18-23)35-31-36(20-26-10-5-17-40-26)30(39)29(41-31)22-12-14-24(15-13-22)34-28(38)19-33-27(37)16-11-21-6-2-1-3-7-21/h1-10,12-15,17-18,29H,11,16,19-20H2,(H,33,37)(H,34,38)/b35-31-
InChIKeyIMWGIQRBBNIJSC-LLZINOMRSA-N
MW570.65 g/mol
LogP5.61
Rot. Bonds10

About N-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]-3-phenylpropanamide

N-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]-3-phenylpropanamide (PubChem CID 142861687) has the molecular formula C31H27FN4O4S and a molecular weight of 570.65 g/mol. Its IUPAC name is N-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]-3-phenylpropanamide
PubChem CID142861687
Molecular FormulaC31H27FN4O4S
Molecular Weight570.65 g/mol
Exact Mass570.17
IUPAC NameN-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NCC(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C31H27FN4O4S/c32-23-8-4-9-25(18-23)35-31-36(20-26-10-5-17-40-26)30(39)29(41-31)22-12-14-24(15-13-22)34-28(38)19-33-27(37)16-11-21-6-2-1-3-7-21/h1-10,12-15,17-18,29H,11,16,19-20H2,(H,33,37)(H,34,38)/b35-31-
InChIKeyIMWGIQRBBNIJSC-LLZINOMRSA-N
XLogP5.61
TPSA104.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]-3-phenylpropanamide?
The IUPAC name of N-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]-3-phenylpropanamide (CID 142861687) is N-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]-3-phenylpropanamide.
What is the SMILES notation for N-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]-3-phenylpropanamide?
The canonical SMILES for N-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]-3-phenylpropanamide is O=C(CCc1ccccc1)NCC(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1.
What is the InChIKey of N-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]-3-phenylpropanamide?
The InChIKey is IMWGIQRBBNIJSC-LLZINOMRSA-N. The full InChI is InChI=1S/C31H27FN4O4S/c32-23-8-4-9-25(18-23)35-31-36(20-26-10-5-17-40-26)30(39)29(41-31)22-12-14-24(15-13-22)34-28(38)19-33-27(37)16-11-21-6-2-1-3-7-21/h1-10,12-15,17-18,29H,11,16,19-20H2,(H,33,37)(H,34,38)/b35-31-.
What are the key properties of N-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]-3-phenylpropanamide?
N-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 570.65 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 142861687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).