(2S)-2-amino-3-[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid

C19H17FN2O4S2 — CID 142691224

IUPAC(2S)-2-amino-3-[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(Oc2ccc(CC3SC(=S)NC3=O)cc2F)cc1)C(=O)O
InChIInChI=1S/C19H17FN2O4S2/c20-13-7-11(9-16-17(23)22-19(27)28-16)3-6-15(13)26-12-4-1-10(2-5-12)8-14(21)18(24)25/h1-7,14,16H,8-9,21H2,(H,24,25)(H,22,23,27)/t14-,16?/m0/s1
InChIKeyYQXOMFANMQOOEF-LBAUFKAWSA-N
MW420.49 g/mol
LogP2.63
Rot. Bonds7

About (2S)-2-amino-3-[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid

(2S)-2-amino-3-[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid (PubChem CID 142691224) has the molecular formula C19H17FN2O4S2 and a molecular weight of 420.49 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid
PubChem CID142691224
Molecular FormulaC19H17FN2O4S2
Molecular Weight420.49 g/mol
Exact Mass420.06
IUPAC Name(2S)-2-amino-3-[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(Oc2ccc(CC3SC(=S)NC3=O)cc2F)cc1)C(=O)O
InChIInChI=1S/C19H17FN2O4S2/c20-13-7-11(9-16-17(23)22-19(27)28-16)3-6-15(13)26-12-4-1-10(2-5-12)8-14(21)18(24)25/h1-7,14,16H,8-9,21H2,(H,24,25)(H,22,23,27)/t14-,16?/m0/s1
InChIKeyYQXOMFANMQOOEF-LBAUFKAWSA-N
XLogP2.63
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2S)-2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenoxy]phenyl]propanoic acid
CID 87630315
2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methylphenoxy]phenyl]propanoic acid
CID 10318792
2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid
CID 10091538
methyl 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoate
CID 11625848
CID 87850765
CID 87850765
4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one
CID 59608601
2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]acetic acid
CID 11236106
2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 11992263
2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-N,N-dimethylpropanamide
CID 73036439
ethyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-3,5-difluorophenoxy]phenyl]propanoate
CID 142773715
2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid
CID 142691235
2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
CID 11272582

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid (CID 142691224) is (2S)-2-amino-3-[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid is N[C@@H](Cc1ccc(Oc2ccc(CC3SC(=S)NC3=O)cc2F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid?
The InChIKey is YQXOMFANMQOOEF-LBAUFKAWSA-N. The full InChI is InChI=1S/C19H17FN2O4S2/c20-13-7-11(9-16-17(23)22-19(27)28-16)3-6-15(13)26-12-4-1-10(2-5-12)8-14(21)18(24)25/h1-7,14,16H,8-9,21H2,(H,24,25)(H,22,23,27)/t14-,16?/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid has a molecular weight of 420.49 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 142691224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).