2-[hydroxy-(4-octylanilino)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C21H29N3O2S — CID 136652792

IUPAC2-[hydroxy-(4-octylanilino)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILESCCCCCCCCc1ccc(NC(O)=c2sc3n(c2=O)CCCN=3)cc1
InChIInChI=1S/C21H29N3O2S/c1-2-3-4-5-6-7-9-16-10-12-17(13-11-16)23-19(25)18-20(26)24-15-8-14-22-21(24)27-18/h10-13,23,25H,2-9,14-15H2,1H3
InChIKeyDKVNALLWVKUWKR-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.57
Rot. Bonds9

About 2-[hydroxy-(4-octylanilino)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

2-[hydroxy-(4-octylanilino)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 136652792) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-[hydroxy-(4-octylanilino)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

Compound Name2-[hydroxy-(4-octylanilino)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
PubChem CID136652792
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name2-[hydroxy-(4-octylanilino)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILESCCCCCCCCc1ccc(NC(O)=c2sc3n(c2=O)CCCN=3)cc1
InChIInChI=1S/C21H29N3O2S/c1-2-3-4-5-6-7-9-16-10-12-17(13-11-16)23-19(25)18-20(26)24-15-8-14-22-21(24)27-18/h10-13,23,25H,2-9,14-15H2,1H3
InChIKeyDKVNALLWVKUWKR-UHFFFAOYSA-N
XLogP3.57
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-(4-hexylphenyl)urea
CID 4231179
4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline
CID 102049508
N-(4-heptylphenyl)heptanamide
CID 101077737
N-(4-butylphenyl)pyrrolidine-1-carboxamide
CID 6467545
3-(4-dodecylphenyl)-1,1-diphenylurea
CID 14256057
N-(4-butylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide
CID 91902026
N'-(4-dodecylphenyl)oxamide
CID 118096540
4-(4-pentylphenyl)-N-[4-(4-pentylphenyl)phenyl]aniline
CID 70991869
N-ethyl-4-nonylaniline
CID 154108619
1-(4-heptylphenyl)-3-propylurea
CID 142021842
N-(4-dodecylphenyl)-2-methylprop-2-enamide
CID 58819798
4-(4-hexylanilino)phenol
CID 101298409

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(4-octylanilino)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The IUPAC name of 2-[hydroxy-(4-octylanilino)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 136652792) is 2-[hydroxy-(4-octylanilino)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.
What is the SMILES notation for 2-[hydroxy-(4-octylanilino)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The canonical SMILES for 2-[hydroxy-(4-octylanilino)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is CCCCCCCCc1ccc(NC(O)=c2sc3n(c2=O)CCCN=3)cc1.
What is the InChIKey of 2-[hydroxy-(4-octylanilino)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The InChIKey is DKVNALLWVKUWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-2-3-4-5-6-7-9-16-10-12-17(13-11-16)23-19(25)18-20(26)24-15-8-14-22-21(24)27-18/h10-13,23,25H,2-9,14-15H2,1H3.
What are the key properties of 2-[hydroxy-(4-octylanilino)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
2-[hydroxy-(4-octylanilino)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 387.55 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(4-octylanilino)methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 136652792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).