1-[[5-[3-(3-cyclohexylphenyl)-2-oxoimidazolidin-1-yl]-1,3-benzothiazol-2-yl]methyl]azetidine-3-carboxylic acid

C27H30N4O3S — CID 59456884

IUPAC1-[[5-[3-(3-cyclohexylphenyl)-2-oxoimidazolidin-1-yl]-1,3-benzothiazol-2-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2nc3cc(N4CCN(c5cccc(C6CCCCC6)c5)C4=O)ccc3s2)C1
InChIInChI=1S/C27H30N4O3S/c32-26(33)20-15-29(16-20)17-25-28-23-14-22(9-10-24(23)35-25)31-12-11-30(27(31)34)21-8-4-7-19(13-21)18-5-2-1-3-6-18/h4,7-10,13-14,18,20H,1-3,5-6,11-12,15-17H2,(H,32,33)
InChIKeyPXKHQKPEDMOWKK-UHFFFAOYSA-N
MW490.63 g/mol
LogP5.31
Rot. Bonds6

About 1-[[5-[3-(3-cyclohexylphenyl)-2-oxoimidazolidin-1-yl]-1,3-benzothiazol-2-yl]methyl]azetidine-3-carboxylic acid

1-[[5-[3-(3-cyclohexylphenyl)-2-oxoimidazolidin-1-yl]-1,3-benzothiazol-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 59456884) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is 1-[[5-[3-(3-cyclohexylphenyl)-2-oxoimidazolidin-1-yl]-1,3-benzothiazol-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[3-(3-cyclohexylphenyl)-2-oxoimidazolidin-1-yl]-1,3-benzothiazol-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID59456884
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC Name1-[[5-[3-(3-cyclohexylphenyl)-2-oxoimidazolidin-1-yl]-1,3-benzothiazol-2-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2nc3cc(N4CCN(c5cccc(C6CCCCC6)c5)C4=O)ccc3s2)C1
InChIInChI=1S/C27H30N4O3S/c32-26(33)20-15-29(16-20)17-25-28-23-14-22(9-10-24(23)35-25)31-12-11-30(27(31)34)21-8-4-7-19(13-21)18-5-2-1-3-6-18/h4,7-10,13-14,18,20H,1-3,5-6,11-12,15-17H2,(H,32,33)
InChIKeyPXKHQKPEDMOWKK-UHFFFAOYSA-N
XLogP5.31
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[5-[3-(3-cyclohexylphenyl)-2-oxoimidazolidin-1-yl]-1,3-benzothiazol-2-yl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[4-[3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 59456804
1-[[4-[3-(5-methyl-1,3-benzothiazol-2-yl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 59456858
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
N-hydroxy-2-(piperidin-1-ylmethyl)-1,3-benzothiazole-5-carboxamide
CID 129309357
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
2-[5-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126432836
methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
CID 79047230
4-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-methylpyridin-2-one
CID 138381620
1,3-dicyclohexylbenzene;hydrogen peroxide
CID 88772360
[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 45217605
5-(1,3-benzothiazol-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid
CID 134788814
1-[[4-[3-(2-tert-butylphenyl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 69316389

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-(3-cyclohexylphenyl)-2-oxoimidazolidin-1-yl]-1,3-benzothiazol-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[5-[3-(3-cyclohexylphenyl)-2-oxoimidazolidin-1-yl]-1,3-benzothiazol-2-yl]methyl]azetidine-3-carboxylic acid (CID 59456884) is 1-[[5-[3-(3-cyclohexylphenyl)-2-oxoimidazolidin-1-yl]-1,3-benzothiazol-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-[3-(3-cyclohexylphenyl)-2-oxoimidazolidin-1-yl]-1,3-benzothiazol-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-[3-(3-cyclohexylphenyl)-2-oxoimidazolidin-1-yl]-1,3-benzothiazol-2-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2nc3cc(N4CCN(c5cccc(C6CCCCC6)c5)C4=O)ccc3s2)C1.
What is the InChIKey of 1-[[5-[3-(3-cyclohexylphenyl)-2-oxoimidazolidin-1-yl]-1,3-benzothiazol-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is PXKHQKPEDMOWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c32-26(33)20-15-29(16-20)17-25-28-23-14-22(9-10-24(23)35-25)31-12-11-30(27(31)34)21-8-4-7-19(13-21)18-5-2-1-3-6-18/h4,7-10,13-14,18,20H,1-3,5-6,11-12,15-17H2,(H,32,33).
What are the key properties of 1-[[5-[3-(3-cyclohexylphenyl)-2-oxoimidazolidin-1-yl]-1,3-benzothiazol-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[5-[3-(3-cyclohexylphenyl)-2-oxoimidazolidin-1-yl]-1,3-benzothiazol-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 490.63 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3-(3-cyclohexylphenyl)-2-oxoimidazolidin-1-yl]-1,3-benzothiazol-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 59456884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).