(2S)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide

C25H25FN2O4S2 — CID 10217804

IUPAC(2S)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
SMILESO=C(N[C@@H](CCO)c1ccc(F)cc1)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H25FN2O4S2/c26-21-10-6-20(7-11-21)23(14-16-29)27-24(30)25-28(15-17-33-25)34(31,32)22-12-8-19(9-13-22)18-4-2-1-3-5-18/h1-13,23,25,29H,14-17H2,(H,27,30)/t23-,25-/m0/s1
InChIKeyVLKPHJQULXJQSP-ZCYQVOJMSA-N
MW500.62 g/mol
LogP3.80
Rot. Bonds8

About (2S)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide

(2S)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide (PubChem CID 10217804) has the molecular formula C25H25FN2O4S2 and a molecular weight of 500.62 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
PubChem CID10217804
Molecular FormulaC25H25FN2O4S2
Molecular Weight500.62 g/mol
Exact Mass500.12
IUPAC Name(2S)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
SMILESO=C(N[C@@H](CCO)c1ccc(F)cc1)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H25FN2O4S2/c26-21-10-6-20(7-11-21)23(14-16-29)27-24(30)25-28(15-17-33-25)34(31,32)22-12-8-19(9-13-22)18-4-2-1-3-5-18/h1-13,23,25,29H,14-17H2,(H,27,30)/t23-,25-/m0/s1
InChIKeyVLKPHJQULXJQSP-ZCYQVOJMSA-N
XLogP3.80
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-3-hydroxy-1-phenylpropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
CID 68622983
N-[3-chloro-1-(4-fluorophenyl)propyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
CID 155601125
(2S)-N-[(1S)-1-(2,4-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
CID 10289374
(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-1,3-thiazolidine-2-carboxamide
CID 10289129
[(3S)-3-(4-fluorophenyl)-3-[[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] 2-amino-3-methylbutanoate
CID 170274058
3-(4-fluorophenyl)-5-hydroxy-1-[3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]pentan-1-one
CID 167542891
N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
CID 68622008
N-[1-phenyl-3-(2-phenylethylamino)propyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
CID 10289920
N-[3-[[(2S)-oxolan-2-yl]methylamino]-1-phenylpropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
CID 68621901
N-[(2-chloro-4-fluorophenyl)methyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
CID 68621358
N-[(2,6-difluorophenyl)methyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide;molecular hydrogen
CID 167553021
N-[(6-chloro-3-pyridinyl)-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide;molecular hydrogen
CID 167695455

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide (CID 10217804) is (2S)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide is O=C(N[C@@H](CCO)c1ccc(F)cc1)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?
The InChIKey is VLKPHJQULXJQSP-ZCYQVOJMSA-N. The full InChI is InChI=1S/C25H25FN2O4S2/c26-21-10-6-20(7-11-21)23(14-16-29)27-24(30)25-28(15-17-33-25)34(31,32)22-12-8-19(9-13-22)18-4-2-1-3-5-18/h1-13,23,25,29H,14-17H2,(H,27,30)/t23-,25-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?
(2S)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide has a molecular weight of 500.62 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide is sourced from PubChem (CID 10217804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).