(2S)-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid

C20H16F3N5O4S — CID 58397518

IUPAC(2S)-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C)C(=O)O
InChIInChI=1S/C20H16F3N5O4S/c1-9(17(30)31)24-16(29)10-3-6-14-13(7-10)25-18(28(14)2)27-19-26-12-5-4-11(8-15(12)33-19)32-20(21,22)23/h3-9H,1-2H3,(H,24,29)(H,30,31)(H,25,26,27)/t9-/m0/s1
InChIKeyLLGKGEJIHGRLGO-VIFPVBQESA-N
MW479.44 g/mol
LogP4.03
Rot. Bonds6

About (2S)-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid

(2S)-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid (PubChem CID 58397518) has the molecular formula C20H16F3N5O4S and a molecular weight of 479.44 g/mol. Its IUPAC name is (2S)-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid
PubChem CID58397518
Molecular FormulaC20H16F3N5O4S
Molecular Weight479.44 g/mol
Exact Mass479.09
IUPAC Name(2S)-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C)C(=O)O
InChIInChI=1S/C20H16F3N5O4S/c1-9(17(30)31)24-16(29)10-3-6-14-13(7-10)25-18(28(14)2)27-19-26-12-5-4-11(8-15(12)33-19)32-20(21,22)23/h3-9H,1-2H3,(H,24,29)(H,30,31)(H,25,26,27)/t9-/m0/s1
InChIKeyLLGKGEJIHGRLGO-VIFPVBQESA-N
XLogP4.03
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 87359868
N-[(2R)-2-hydroxypropyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656782
methyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
CID 58397510
N-[(3R)-4-hydroxy-3-methylbutyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656884
2-(methylamino)propanamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 118913893
N-[2-[[(2S)-2-hydroxypropanoyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87360683
1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one
CID 58397699
N-[2-[(2-hydroxyacetyl)amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87360305
N-(2-methoxy-2-methylpropyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656763
5-hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
CID 58397711
N-[(3R)-4-hydroxy-3-methylbutyl]-N,1-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 134445448
1-methyl-N-(1,3-thiazol-2-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656815

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid (CID 58397518) is (2S)-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid is C[C@H](NC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C)C(=O)O.
What is the InChIKey of (2S)-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid?
The InChIKey is LLGKGEJIHGRLGO-VIFPVBQESA-N. The full InChI is InChI=1S/C20H16F3N5O4S/c1-9(17(30)31)24-16(29)10-3-6-14-13(7-10)25-18(28(14)2)27-19-26-12-5-4-11(8-15(12)33-19)32-20(21,22)23/h3-9H,1-2H3,(H,24,29)(H,30,31)(H,25,26,27)/t9-/m0/s1.
What are the key properties of (2S)-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid?
(2S)-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid has a molecular weight of 479.44 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58397518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).