tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-1-carboxylate

C23H22ClF2N5O4S2 — CID 168966814

IUPACtert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-1-carboxylate
SMILESCSc1cc(N2C(=O)N(C(=O)OC(C)(C)C)C[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2F)nc2scnc12
InChIInChI=1S/C23H22ClF2N5O4S2/c1-23(2,3)35-22(34)30-9-13(20(32)29(4)12-7-6-11(25)16(24)17(12)26)31(21(30)33)15-8-14(36-5)18-19(28-15)37-10-27-18/h6-8,10,13H,9H2,1-5H3/t13-/m0/s1
InChIKeyBUXFRCBQXOQKKT-ZDUSSCGKSA-N
MW570.04 g/mol
LogP5.55
Rot. Bonds4

About tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-1-carboxylate

tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-1-carboxylate (PubChem CID 168966814) has the molecular formula C23H22ClF2N5O4S2 and a molecular weight of 570.04 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-1-carboxylate
PubChem CID168966814
Molecular FormulaC23H22ClF2N5O4S2
Molecular Weight570.04 g/mol
Exact Mass569.08
IUPAC Nametert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-1-carboxylate
SMILESCSc1cc(N2C(=O)N(C(=O)OC(C)(C)C)C[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2F)nc2scnc12
InChIInChI=1S/C23H22ClF2N5O4S2/c1-23(2,3)35-22(34)30-9-13(20(32)29(4)12-7-6-11(25)16(24)17(12)26)31(21(30)33)15-8-14(36-5)18-19(28-15)37-10-27-18/h6-8,10,13H,9H2,1-5H3/t13-/m0/s1
InChIKeyBUXFRCBQXOQKKT-ZDUSSCGKSA-N
XLogP5.55
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.04
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-1-carboxylate (CID 168966814) is tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-1-carboxylate is CSc1cc(N2C(=O)N(C(=O)OC(C)(C)C)C[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2F)nc2scnc12.
What is the InChIKey of tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-1-carboxylate?
The InChIKey is BUXFRCBQXOQKKT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22ClF2N5O4S2/c1-23(2,3)35-22(34)30-9-13(20(32)29(4)12-7-6-11(25)16(24)17(12)26)31(21(30)33)15-8-14(36-5)18-19(28-15)37-10-27-18/h6-8,10,13H,9H2,1-5H3/t13-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-1-carboxylate?
tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-1-carboxylate has a molecular weight of 570.04 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-1-carboxylate is sourced from PubChem (CID 168966814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).