(3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid

C19H16ClFN2O4S — CID 142709535

IUPAC(3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](Cc1ccco1)C(=O)NCc1nc(-c2cc(F)ccc2Cl)cs1
InChIInChI=1S/C19H16ClFN2O4S/c20-15-4-3-12(21)8-14(15)16-10-28-17(23-16)9-22-19(26)11(7-18(24)25)6-13-2-1-5-27-13/h1-5,8,10-11H,6-7,9H2,(H,22,26)(H,24,25)/t11-/m1/s1
InChIKeyWPERUMKGVGCMSS-LLVKDONJSA-N
MW422.87 g/mol
LogP4.15
Rot. Bonds8

About (3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid

(3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid (PubChem CID 142709535) has the molecular formula C19H16ClFN2O4S and a molecular weight of 422.87 g/mol. Its IUPAC name is (3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid
PubChem CID142709535
Molecular FormulaC19H16ClFN2O4S
Molecular Weight422.87 g/mol
Exact Mass422.05
IUPAC Name(3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](Cc1ccco1)C(=O)NCc1nc(-c2cc(F)ccc2Cl)cs1
InChIInChI=1S/C19H16ClFN2O4S/c20-15-4-3-12(21)8-14(15)16-10-28-17(23-16)9-22-19(26)11(7-18(24)25)6-13-2-1-5-27-13/h1-5,8,10-11H,6-7,9H2,(H,22,26)(H,24,25)/t11-/m1/s1
InChIKeyWPERUMKGVGCMSS-LLVKDONJSA-N
XLogP4.15
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-4-[[1-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid
CID 142709424
(3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid
CID 67252315
(3R)-3-benzyl-4-[[4-[2-(3-fluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid
CID 68628814
(2R)-N-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-N-cyclopropyl-2-(furan-2-ylmethyl)butanamide
CID 123510743
2-chloro-4-fluoro-N-[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]benzamide
CID 94811663
2-chloro-4-fluoro-N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]benzamide
CID 94811664
(3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]methylamino]-4-oxobutanoic acid
CID 67415047
2-(furan-2-yl)-N-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]acetamide
CID 110484643
(2R)-2-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]-3-methylbutanoic acid
CID 99779383
4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid
CID 75180787
2-[(3-fluorophenoxy)methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 24712458
(3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutanoic acid
CID 67413965

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid (CID 142709535) is (3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid is O=C(O)C[C@@H](Cc1ccco1)C(=O)NCc1nc(-c2cc(F)ccc2Cl)cs1.
What is the InChIKey of (3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid?
The InChIKey is WPERUMKGVGCMSS-LLVKDONJSA-N. The full InChI is InChI=1S/C19H16ClFN2O4S/c20-15-4-3-12(21)8-14(15)16-10-28-17(23-16)9-22-19(26)11(7-18(24)25)6-13-2-1-5-27-13/h1-5,8,10-11H,6-7,9H2,(H,22,26)(H,24,25)/t11-/m1/s1.
What are the key properties of (3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid?
(3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid has a molecular weight of 422.87 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 142709535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).