3-(1-methylimidazol-2-yl)-3-[4-(5,6,7,8-tetrahydro-4H-1,3-benzothiazin-2-ylmethoxy)phenyl]propanoic acid

C22H25N3O3S — CID 143640850

IUPAC3-(1-methylimidazol-2-yl)-3-[4-(5,6,7,8-tetrahydro-4H-1,3-benzothiazin-2-ylmethoxy)phenyl]propanoic acid
SMILESCn1ccnc1C(CC(=O)O)c1ccc(OCC2=NCC3=C(CCCC3)S2)cc1
InChIInChI=1S/C22H25N3O3S/c1-25-11-10-23-22(25)18(12-21(26)27)15-6-8-17(9-7-15)28-14-20-24-13-16-4-2-3-5-19(16)29-20/h6-11,18H,2-5,12-14H2,1H3,(H,26,27)
InChIKeyFEKSZGHEMJVHSQ-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.38
Rot. Bonds7

About 3-(1-methylimidazol-2-yl)-3-[4-(5,6,7,8-tetrahydro-4H-1,3-benzothiazin-2-ylmethoxy)phenyl]propanoic acid

3-(1-methylimidazol-2-yl)-3-[4-(5,6,7,8-tetrahydro-4H-1,3-benzothiazin-2-ylmethoxy)phenyl]propanoic acid (PubChem CID 143640850) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-(1-methylimidazol-2-yl)-3-[4-(5,6,7,8-tetrahydro-4H-1,3-benzothiazin-2-ylmethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-(1-methylimidazol-2-yl)-3-[4-(5,6,7,8-tetrahydro-4H-1,3-benzothiazin-2-ylmethoxy)phenyl]propanoic acid
PubChem CID143640850
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name3-(1-methylimidazol-2-yl)-3-[4-(5,6,7,8-tetrahydro-4H-1,3-benzothiazin-2-ylmethoxy)phenyl]propanoic acid
SMILESCn1ccnc1C(CC(=O)O)c1ccc(OCC2=NCC3=C(CCCC3)S2)cc1
InChIInChI=1S/C22H25N3O3S/c1-25-11-10-23-22(25)18(12-21(26)27)15-6-8-17(9-7-15)28-14-20-24-13-16-4-2-3-5-19(16)29-20/h6-11,18H,2-5,12-14H2,1H3,(H,26,27)
InChIKeyFEKSZGHEMJVHSQ-UHFFFAOYSA-N
XLogP4.38
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethoxy)phenyl]propanoic acid
CID 59218456
(3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-indol-2-ylmethoxy)phenyl]propanoic acid
CID 59218411
(3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
CID 68683820
3-(1-methylimidazol-2-yl)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid
CID 68685482
3-[4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
CID 68684525
3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)propanoic acid
CID 82486458
ethane;ethyl 3-[4-[(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate
CID 143426970
3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 69189212
ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoic acid
CID 161408484
3-(3-methoxyphenyl)-3-(1-methylimidazol-2-yl)propanoic acid
CID 82484426
ethylboronic acid;ethyl (3S)-3-[4-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;(3S)-3-[4-[(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid;methane
CID 159413108
(3S)-3-[4-[[3-(5-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
CID 15603843

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylimidazol-2-yl)-3-[4-(5,6,7,8-tetrahydro-4H-1,3-benzothiazin-2-ylmethoxy)phenyl]propanoic acid?
The IUPAC name of 3-(1-methylimidazol-2-yl)-3-[4-(5,6,7,8-tetrahydro-4H-1,3-benzothiazin-2-ylmethoxy)phenyl]propanoic acid (CID 143640850) is 3-(1-methylimidazol-2-yl)-3-[4-(5,6,7,8-tetrahydro-4H-1,3-benzothiazin-2-ylmethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-(1-methylimidazol-2-yl)-3-[4-(5,6,7,8-tetrahydro-4H-1,3-benzothiazin-2-ylmethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-(1-methylimidazol-2-yl)-3-[4-(5,6,7,8-tetrahydro-4H-1,3-benzothiazin-2-ylmethoxy)phenyl]propanoic acid is Cn1ccnc1C(CC(=O)O)c1ccc(OCC2=NCC3=C(CCCC3)S2)cc1.
What is the InChIKey of 3-(1-methylimidazol-2-yl)-3-[4-(5,6,7,8-tetrahydro-4H-1,3-benzothiazin-2-ylmethoxy)phenyl]propanoic acid?
The InChIKey is FEKSZGHEMJVHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-25-11-10-23-22(25)18(12-21(26)27)15-6-8-17(9-7-15)28-14-20-24-13-16-4-2-3-5-19(16)29-20/h6-11,18H,2-5,12-14H2,1H3,(H,26,27).
What are the key properties of 3-(1-methylimidazol-2-yl)-3-[4-(5,6,7,8-tetrahydro-4H-1,3-benzothiazin-2-ylmethoxy)phenyl]propanoic acid?
3-(1-methylimidazol-2-yl)-3-[4-(5,6,7,8-tetrahydro-4H-1,3-benzothiazin-2-ylmethoxy)phenyl]propanoic acid has a molecular weight of 411.53 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylimidazol-2-yl)-3-[4-(5,6,7,8-tetrahydro-4H-1,3-benzothiazin-2-ylmethoxy)phenyl]propanoic acid is sourced from PubChem (CID 143640850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).