2-[2-[2-[[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid

C19H21ClFN3O4S2 — CID 59009172

IUPAC2-[2-[2-[[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(SCC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(F)c3)CCO2)n1
InChIInChI=1S/C19H21ClFN3O4S2/c20-15-2-1-12(5-16(15)21)8-24-3-4-28-14(9-24)7-22-17(25)11-30-19-23-13(10-29-19)6-18(26)27/h1-2,5,10,14H,3-4,6-9,11H2,(H,22,25)(H,26,27)/t14-/m0/s1
InChIKeyBLAKWCNFODUXNW-AWEZNQCLSA-N
MW473.98 g/mol
LogP2.67
Rot. Bonds9

About 2-[2-[2-[[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid

2-[2-[2-[[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 59009172) has the molecular formula C19H21ClFN3O4S2 and a molecular weight of 473.98 g/mol. Its IUPAC name is 2-[2-[2-[[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
PubChem CID59009172
Molecular FormulaC19H21ClFN3O4S2
Molecular Weight473.98 g/mol
Exact Mass473.06
IUPAC Name2-[2-[2-[[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(SCC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(F)c3)CCO2)n1
InChIInChI=1S/C19H21ClFN3O4S2/c20-15-2-1-12(5-16(15)21)8-24-3-4-28-14(9-24)7-22-17(25)11-30-19-23-13(10-29-19)6-18(26)27/h1-2,5,10,14H,3-4,6-9,11H2,(H,22,25)(H,26,27)/t14-/m0/s1
InChIKeyBLAKWCNFODUXNW-AWEZNQCLSA-N
XLogP2.67
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[2-[[4-[(4-chlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 67169927
2-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid
CID 59009203
2-[2-[2-[[4-[(3-fluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 67170583
ethyl 2-[2-[2-[[4-[(4-chlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 67168673
N-[[(2S)-4-[(3-chloro-4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(4-cyano-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 67168748
2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide
CID 67168476
2-[2-[2-[[(2S)-4-[(2,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 59009098
2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-N-ethyl-1,3-thiazole-4-carboxamide
CID 67170018
4-[2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoic acid
CID 67168631
4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]butanamide;hydrochloride
CID 67168889
methyl 2-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-2-methylpropanoate
CID 67170204
N-(2-amino-2-oxoethyl)-2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide
CID 57450128

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[2-[[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid (CID 59009172) is 2-[2-[2-[[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(SCC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(F)c3)CCO2)n1.
What is the InChIKey of 2-[2-[2-[[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is BLAKWCNFODUXNW-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21ClFN3O4S2/c20-15-2-1-12(5-16(15)21)8-24-3-4-28-14(9-24)7-22-17(25)11-30-19-23-13(10-29-19)6-18(26)27/h1-2,5,10,14H,3-4,6-9,11H2,(H,22,25)(H,26,27)/t14-/m0/s1.
What are the key properties of 2-[2-[2-[[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
2-[2-[2-[[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 473.98 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 59009172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).