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

C21H18ClFN2O4S — CID 142709424

IUPAC(3R)-4-[[1-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](Cc1ccco1)C(=O)NC1(c2nc(-c3cc(F)ccc3Cl)cs2)CC1
InChIInChI=1S/C21H18ClFN2O4S/c22-16-4-3-13(23)10-15(16)17-11-30-20(24-17)21(5-6-21)25-19(28)12(9-18(26)27)8-14-2-1-7-29-14/h1-4,7,10-12H,5-6,8-9H2,(H,25,28)(H,26,27)/t12-/m1/s1
InChIKeyCIGVBRXTZPKSSB-GFCCVEGCSA-N
MW448.90 g/mol
LogP4.63
Rot. Bonds8

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

(3R)-4-[[1-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid (PubChem CID 142709424) has the molecular formula C21H18ClFN2O4S and a molecular weight of 448.90 g/mol. Its IUPAC name is (3R)-4-[[1-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[[1-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid
PubChem CID142709424
Molecular FormulaC21H18ClFN2O4S
Molecular Weight448.90 g/mol
Exact Mass448.07
IUPAC Name(3R)-4-[[1-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](Cc1ccco1)C(=O)NC1(c2nc(-c3cc(F)ccc3Cl)cs2)CC1
InChIInChI=1S/C21H18ClFN2O4S/c22-16-4-3-13(23)10-15(16)17-11-30-20(24-17)21(5-6-21)25-19(28)12(9-18(26)27)8-14-2-1-7-29-14/h1-4,7,10-12H,5-6,8-9H2,(H,25,28)(H,26,27)/t12-/m1/s1
InChIKeyCIGVBRXTZPKSSB-GFCCVEGCSA-N
XLogP4.63
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-4-[[1-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid with MolForge

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Related Compounds

(3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid
CID 142709535
(3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid
CID 67252315
(2R)-N-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-N-cyclopropyl-2-(furan-2-ylmethyl)butanamide
CID 123510743
(3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 46234570
4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid
CID 75180787
3-benzyl-4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 75181330
2-chloro-4-fluoro-N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]benzamide
CID 94811664
2-chloro-4-fluoro-N-[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]benzamide
CID 94811663
N-[4-(5-fluoro-2-hydroxyphenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 861981
3-(2-chlorophenyl)-N-[1-(furan-2-yl)propan-2-yl]-1H-pyrazole-5-carboxamide
CID 47027176
3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 67209328
1-(2-chloro-5-fluorophenyl)-3-(furan-2-yl)propan-1-one
CID 105396704

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[1-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[[1-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid (CID 142709424) is (3R)-4-[[1-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[[1-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[[1-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid is O=C(O)C[C@@H](Cc1ccco1)C(=O)NC1(c2nc(-c3cc(F)ccc3Cl)cs2)CC1.
What is the InChIKey of (3R)-4-[[1-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid?
The InChIKey is CIGVBRXTZPKSSB-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H18ClFN2O4S/c22-16-4-3-13(23)10-15(16)17-11-30-20(24-17)21(5-6-21)25-19(28)12(9-18(26)27)8-14-2-1-7-29-14/h1-4,7,10-12H,5-6,8-9H2,(H,25,28)(H,26,27)/t12-/m1/s1.
What are the key properties of (3R)-4-[[1-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid?
(3R)-4-[[1-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid has a molecular weight of 448.90 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[1-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 142709424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).