tert-butyl N-[(2S)-1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

C18H20FN5O3S — CID 71818229

IUPACtert-butyl N-[(2S)-1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C18H20FN5O3S/c1-18(2,3)27-17(26)23-13(7-11-8-20-9-21-11)15(25)24-16-22-12-5-4-10(19)6-14(12)28-16/h4-6,8-9,13H,7H2,1-3H3,(H,20,21)(H,23,26)(H,22,24,25)/t13-/m0/s1
InChIKeyXYMVRZOTORENGT-ZDUSSCGKSA-N
MW405.46 g/mol
LogP3.23
Rot. Bonds5

About tert-butyl N-[(2S)-1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 71818229) has the molecular formula C18H20FN5O3S and a molecular weight of 405.46 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
PubChem CID71818229
Molecular FormulaC18H20FN5O3S
Molecular Weight405.46 g/mol
Exact Mass405.13
IUPAC Nametert-butyl N-[(2S)-1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C18H20FN5O3S/c1-18(2,3)27-17(26)23-13(7-11-8-20-9-21-11)15(25)24-16-22-12-5-4-10(19)6-14(12)28-16/h4-6,8-9,13H,7H2,1-3H3,(H,20,21)(H,23,26)(H,22,24,25)/t13-/m0/s1
InChIKeyXYMVRZOTORENGT-ZDUSSCGKSA-N
XLogP3.23
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (CID 71818229) is tert-butyl N-[(2S)-1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is XYMVRZOTORENGT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20FN5O3S/c1-18(2,3)27-17(26)23-13(7-11-8-20-9-21-11)15(25)24-16-22-12-5-4-10(19)6-14(12)28-16/h4-6,8-9,13H,7H2,1-3H3,(H,20,21)(H,23,26)(H,22,24,25)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 405.46 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 71818229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).