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

C21H18ClFN2O4S — CID 67252315

IUPAC(3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](Cc1ccco1)C(=O)N(c1nc(-c2cc(F)ccc2Cl)cs1)C1CC1
InChIInChI=1S/C21H18ClFN2O4S/c22-17-6-3-13(23)10-16(17)18-11-30-21(24-18)25(14-4-5-14)20(28)12(9-19(26)27)8-15-2-1-7-29-15/h1-3,6-7,10-12,14H,4-5,8-9H2,(H,26,27)/t12-/m1/s1
InChIKeyYLMRJCOGRFMBGT-GFCCVEGCSA-N
MW448.90 g/mol
LogP5.02
Rot. Bonds8

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

(3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid (PubChem CID 67252315) has the molecular formula C21H18ClFN2O4S and a molecular weight of 448.90 g/mol. Its IUPAC name is (3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid
PubChem CID67252315
Molecular FormulaC21H18ClFN2O4S
Molecular Weight448.90 g/mol
Exact Mass448.07
IUPAC Name(3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](Cc1ccco1)C(=O)N(c1nc(-c2cc(F)ccc2Cl)cs1)C1CC1
InChIInChI=1S/C21H18ClFN2O4S/c22-17-6-3-13(23)10-16(17)18-11-30-21(24-18)25(14-4-5-14)20(28)12(9-19(26)27)8-15-2-1-7-29-15/h1-3,6-7,10-12,14H,4-5,8-9H2,(H,26,27)/t12-/m1/s1
InChIKeyYLMRJCOGRFMBGT-GFCCVEGCSA-N
XLogP5.02
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.90
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid (CID 67252315) is (3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-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]-cyclopropylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid is O=C(O)C[C@@H](Cc1ccco1)C(=O)N(c1nc(-c2cc(F)ccc2Cl)cs1)C1CC1.
What is the InChIKey of (3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid?
The InChIKey is YLMRJCOGRFMBGT-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H18ClFN2O4S/c22-17-6-3-13(23)10-16(17)18-11-30-21(24-18)25(14-4-5-14)20(28)12(9-19(26)27)8-15-2-1-7-29-15/h1-3,6-7,10-12,14H,4-5,8-9H2,(H,26,27)/t12-/m1/s1.
What are the key properties of (3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid?
(3R)-4-[[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid has a molecular weight of 448.90 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 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]-cyclopropylamino]-3-(furan-2-ylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 67252315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).