2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-1,3-benzothiazole-6-carboximidamide

C22H19FN6O3S — CID 54506646

IUPAC2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-1,3-benzothiazole-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4c(OCCn5c(O)ccc5O)cc(F)cc4[nH]3)sc2c1
InChIInChI=1S/C22H19FN6O3S/c23-12-8-14-21(15(9-12)32-6-5-29-19(30)3-4-20(29)31)28-17(26-14)10-18-27-13-2-1-11(22(24)25)7-16(13)33-18/h1-4,7-9,30-31H,5-6,10H2,(H3,24,25)(H,26,28)
InChIKeyYGEJYNYKYXBYHW-UHFFFAOYSA-N
MW466.50 g/mol
LogP3.48
Rot. Bonds7

About 2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-1,3-benzothiazole-6-carboximidamide

2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-1,3-benzothiazole-6-carboximidamide (PubChem CID 54506646) has the molecular formula C22H19FN6O3S and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-1,3-benzothiazole-6-carboximidamide.

Molecular Properties

Compound Name2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-1,3-benzothiazole-6-carboximidamide
PubChem CID54506646
Molecular FormulaC22H19FN6O3S
Molecular Weight466.50 g/mol
Exact Mass466.12
IUPAC Name2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-1,3-benzothiazole-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4c(OCCn5c(O)ccc5O)cc(F)cc4[nH]3)sc2c1
InChIInChI=1S/C22H19FN6O3S/c23-12-8-14-21(15(9-12)32-6-5-29-19(30)3-4-20(29)31)28-17(26-14)10-18-27-13-2-1-11(22(24)25)7-16(13)33-18/h1-4,7-9,30-31H,5-6,10H2,(H3,24,25)(H,26,28)
InChIKeyYGEJYNYKYXBYHW-UHFFFAOYSA-N
XLogP3.48
TPSA146.06 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(S)-1-(1-(2-aminobenzo[d]thiazol-6-yl)-7,8,9,10-tetrahydro-6-oxa-2,10a-diazacycloocta[cd]inden-4-yl)pyrrolidine-2-carboxamide
CID 126699960
US10065970, Example 255
CID 126699968
3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-N-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]aniline
CID 15237272
2-[5-(4-fluorophenyl)thiophen-2-yl]-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole
CID 25194643
2-[[6-fluoro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-1,3-benzothiazole-6-carboximidamide
CID 53689727
2-[[6-fluoro-4-(2-pyrrolidin-1-ylethoxy)-1H-benzimidazol-2-yl]methyl]-1,3-benzothiazole-6-carboximidamide
CID 53821373
N'-[2-[[2-[(6-carbamimidoyl-1,3-benzothiazol-2-yl)methyl]-6-fluoro-1H-benzimidazol-4-yl]oxy]ethyl]butanediamide
CID 53994021
2-[[6-fluoro-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-1,3-benzothiazole-6-carboximidamide
CID 53997810
2-[[4-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 54114233
2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 54472204
2-[[6-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 57021646
(1R,2R)-2-[[6-[[5-(trifluoromethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 89498449

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-1,3-benzothiazole-6-carboximidamide?
The IUPAC name of 2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-1,3-benzothiazole-6-carboximidamide (CID 54506646) is 2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-1,3-benzothiazole-6-carboximidamide.
What is the SMILES notation for 2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-1,3-benzothiazole-6-carboximidamide?
The canonical SMILES for 2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-1,3-benzothiazole-6-carboximidamide is [H]/N=C(\N)c1ccc2nc(Cc3nc4c(OCCn5c(O)ccc5O)cc(F)cc4[nH]3)sc2c1.
What is the InChIKey of 2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-1,3-benzothiazole-6-carboximidamide?
The InChIKey is YGEJYNYKYXBYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O3S/c23-12-8-14-21(15(9-12)32-6-5-29-19(30)3-4-20(29)31)28-17(26-14)10-18-27-13-2-1-11(22(24)25)7-16(13)33-18/h1-4,7-9,30-31H,5-6,10H2,(H3,24,25)(H,26,28).
What are the key properties of 2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-1,3-benzothiazole-6-carboximidamide?
2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-1,3-benzothiazole-6-carboximidamide has a molecular weight of 466.50 g/mol, XLogP of 3.48, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-1,3-benzothiazole-6-carboximidamide is sourced from PubChem (CID 54506646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).