2-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid

C18H19F2N3O4S2 — CID 59009203

IUPAC2-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid
SMILESO=C(CSc1nc(C(=O)O)cs1)NC[C@H]1CN(Cc2ccc(F)c(F)c2)CCO1
InChIInChI=1S/C18H19F2N3O4S2/c19-13-2-1-11(5-14(13)20)7-23-3-4-27-12(8-23)6-21-16(24)10-29-18-22-15(9-28-18)17(25)26/h1-2,5,9,12H,3-4,6-8,10H2,(H,21,24)(H,25,26)/t12-/m0/s1
InChIKeyIMQDBPJENMIBBS-LBPRGKRZSA-N
MW443.50 g/mol
LogP2.23
Rot. Bonds8

About 2-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid

2-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid (PubChem CID 59009203) has the molecular formula C18H19F2N3O4S2 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid
PubChem CID59009203
Molecular FormulaC18H19F2N3O4S2
Molecular Weight443.50 g/mol
Exact Mass443.08
IUPAC Name2-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid
SMILESO=C(CSc1nc(C(=O)O)cs1)NC[C@H]1CN(Cc2ccc(F)c(F)c2)CCO1
InChIInChI=1S/C18H19F2N3O4S2/c19-13-2-1-11(5-14(13)20)7-23-3-4-27-12(8-23)6-21-16(24)10-29-18-22-15(9-28-18)17(25)26/h1-2,5,9,12H,3-4,6-8,10H2,(H,21,24)(H,25,26)/t12-/m0/s1
InChIKeyIMQDBPJENMIBBS-LBPRGKRZSA-N
XLogP2.23
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide
CID 67168476
4-[2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoic acid
CID 67168631
N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 67170257
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
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-[2-[[4-[(4-chlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 67169927
2-[4-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-4-oxobutyl]sulfanyl-1,3-thiazole-4-carboxylic acid
CID 67168586
2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-N-ethyl-1,3-thiazole-4-carboxamide
CID 67170018
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
2-[2-[[(2S)-4-[(3,4-difluorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid
CID 71004169
N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyridazin-3-yl)sulfanyl]acetamide
CID 57450145
2-[2-[2-[[4-[(3-fluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 67170583

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid (CID 59009203) is 2-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid is O=C(CSc1nc(C(=O)O)cs1)NC[C@H]1CN(Cc2ccc(F)c(F)c2)CCO1.
What is the InChIKey of 2-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is IMQDBPJENMIBBS-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19F2N3O4S2/c19-13-2-1-11(5-14(13)20)7-23-3-4-27-12(8-23)6-21-16(24)10-29-18-22-15(9-28-18)17(25)26/h1-2,5,9,12H,3-4,6-8,10H2,(H,21,24)(H,25,26)/t12-/m0/s1.
What are the key properties of 2-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid?
2-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 443.50 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59009203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).