(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C21H18F4N6O2S — CID 151745584

IUPAC(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1sc1cc(C(F)(F)F)ccc12
InChIInChI=1S/C21H18F4N6O2S/c1-10(22)14-8-33-20(32)31(14)16-5-6-26-19(29-16)28-11(2)17-18-30(9-27-17)13-4-3-12(21(23,24)25)7-15(13)34-18/h3-7,9-11,14H,8H2,1-2H3,(H,26,28,29)/t10-,11-,14+/m0/s1
InChIKeyRNLIBAZSDBDBSR-COPLHBTASA-N
MW494.47 g/mol
LogP5.21
Rot. Bonds5

About (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 151745584) has the molecular formula C21H18F4N6O2S and a molecular weight of 494.47 g/mol. Its IUPAC name is (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID151745584
Molecular FormulaC21H18F4N6O2S
Molecular Weight494.47 g/mol
Exact Mass494.11
IUPAC Name(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1sc1cc(C(F)(F)F)ccc12
InChIInChI=1S/C21H18F4N6O2S/c1-10(22)14-8-33-20(32)31(14)16-5-6-26-19(29-16)28-11(2)17-18-30(9-27-17)13-4-3-12(21(23,24)25)7-15(13)34-18/h3-7,9-11,14H,8H2,1-2H3,(H,26,28,29)/t10-,11-,14+/m0/s1
InChIKeyRNLIBAZSDBDBSR-COPLHBTASA-N
XLogP5.21
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

CID 153354201
CID 153354201
1-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 46881670
(4S)-3-[2-[1-(1,3-benzothiazol-2-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489822
US9434719, 428 as TFA salt
CID 90452083
US9434719, 392 as TFA salt
CID 90454341
US9434719, 393 as TFA salt
CID 90454446
ethyl (2S)-3-imidazol-1-yl-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate
CID 137634317
propyl (2S)-3-imidazol-1-yl-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate
CID 137638416
2-methylpropyl (2S)-3-imidazol-1-yl-2-[[4-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]propanoate
CID 137641035
methyl (2S)-3-imidazol-1-yl-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate
CID 137646897
2-methylpropyl (2S)-3-imidazol-1-yl-2-[[6-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]propanoate
CID 137658231
propan-2-yl (2S)-3-imidazol-1-yl-2-[[6-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]propanoate
CID 137658513

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 151745584) is (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1sc1cc(C(F)(F)F)ccc12.
What is the InChIKey of (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is RNLIBAZSDBDBSR-COPLHBTASA-N. The full InChI is InChI=1S/C21H18F4N6O2S/c1-10(22)14-8-33-20(32)31(14)16-5-6-26-19(29-16)28-11(2)17-18-30(9-27-17)13-4-3-12(21(23,24)25)7-15(13)34-18/h3-7,9-11,14H,8H2,1-2H3,(H,26,28,29)/t10-,11-,14+/m0/s1.
What are the key properties of (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 494.47 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[6-(trifluoromethyl)imidazo[5,1-b][1,3]benzothiazol-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 151745584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).