1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol

C21H21N3OS — CID 136731550

IUPAC1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccccc3)cs2)=C(O)CN1C[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C21H21N3OS/c22-20-19(21-23-17(12-26-21)14-4-2-1-3-5-14)18(25)11-24(20)10-16-9-13-6-7-15(16)8-13/h1-7,12-13,15-16,22,25H,8-11H2/b22-20-/t13-,15-,16+/m0/s1
InChIKeyPOOQSCRGWGGCAC-XAIMDXJQSA-N
MW363.49 g/mol
LogP4.58
Rot. Bonds4

About 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol

1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 136731550) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
PubChem CID136731550
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccccc3)cs2)=C(O)CN1C[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C21H21N3OS/c22-20-19(21-23-17(12-26-21)14-4-2-1-3-5-14)18(25)11-24(20)10-16-9-13-6-7-15(16)8-13/h1-7,12-13,15-16,22,25H,8-11H2/b22-20-/t13-,15-,16+/m0/s1
InChIKeyPOOQSCRGWGGCAC-XAIMDXJQSA-N
XLogP4.58
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-imino-4-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol
CID 136652447
1-(4-fluorophenyl)-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136652466
4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylmethyl)-5-imino-2H-pyrrol-3-ol
CID 135869086
1-cyclopentyl-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135653004
4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol
CID 135452249
1-benzyl-4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135869074
5-imino-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136724908
5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol
CID 135653061
5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol
CID 135906148
1-(3,5-dichlorophenyl)-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136724940
1-(2-chlorophenyl)-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135653373
1-(cyclohexylmethyl)-4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135869055

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The IUPAC name of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (CID 136731550) is 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.
What is the SMILES notation for 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The canonical SMILES for 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccccc3)cs2)=C(O)CN1C[C@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The InChIKey is POOQSCRGWGGCAC-XAIMDXJQSA-N. The full InChI is InChI=1S/C21H21N3OS/c22-20-19(21-23-17(12-26-21)14-4-2-1-3-5-14)18(25)11-24(20)10-16-9-13-6-7-15(16)8-13/h1-7,12-13,15-16,22,25H,8-11H2/b22-20-/t13-,15-,16+/m0/s1.
What are the key properties of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 363.49 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136731550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).