3-[2-(4-heptoxyanilino)-1,3-thiazol-4-yl]phenol

C22H26N2O2S — CID 58791613

IUPAC3-[2-(4-heptoxyanilino)-1,3-thiazol-4-yl]phenol
SMILESCCCCCCCOc1ccc(Nc2nc(-c3cccc(O)c3)cs2)cc1
InChIInChI=1S/C22H26N2O2S/c1-2-3-4-5-6-14-26-20-12-10-18(11-13-20)23-22-24-21(16-27-22)17-8-7-9-19(25)15-17/h7-13,15-16,25H,2-6,14H2,1H3,(H,23,24)
InChIKeyGGYBOZPNUNOYQM-UHFFFAOYSA-N
MW382.53 g/mol
LogP6.61
Rot. Bonds10

About 3-[2-(4-heptoxyanilino)-1,3-thiazol-4-yl]phenol

3-[2-(4-heptoxyanilino)-1,3-thiazol-4-yl]phenol (PubChem CID 58791613) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 3-[2-(4-heptoxyanilino)-1,3-thiazol-4-yl]phenol.

Molecular Properties

Compound Name3-[2-(4-heptoxyanilino)-1,3-thiazol-4-yl]phenol
PubChem CID58791613
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name3-[2-(4-heptoxyanilino)-1,3-thiazol-4-yl]phenol
SMILESCCCCCCCOc1ccc(Nc2nc(-c3cccc(O)c3)cs2)cc1
InChIInChI=1S/C22H26N2O2S/c1-2-3-4-5-6-14-26-20-12-10-18(11-13-20)23-22-24-21(16-27-22)17-8-7-9-19(25)15-17/h7-13,15-16,25H,2-6,14H2,1H3,(H,23,24)
InChIKeyGGYBOZPNUNOYQM-UHFFFAOYSA-N
XLogP6.61
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1-hydroxypyridin-1-ium-3-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine
CID 143328585
3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenol
CID 768029
N-[(Z)-(4-hexoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 42337314
4-pentoxy-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 4114659
N-(6-octoxy-3-pyridinyl)-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791543
4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine
CID 87431290
N-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]octanamide
CID 5216456
ethane;4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzene-1,2-diol
CID 143328650
4-(4-tetradecoxyanilino)phenol
CID 174780996
N-[(Z)-(4-pentoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 42336780
2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid
CID 82030619
4-(3,4-difluorophenyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine
CID 58791205

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-heptoxyanilino)-1,3-thiazol-4-yl]phenol?
The IUPAC name of 3-[2-(4-heptoxyanilino)-1,3-thiazol-4-yl]phenol (CID 58791613) is 3-[2-(4-heptoxyanilino)-1,3-thiazol-4-yl]phenol.
What is the SMILES notation for 3-[2-(4-heptoxyanilino)-1,3-thiazol-4-yl]phenol?
The canonical SMILES for 3-[2-(4-heptoxyanilino)-1,3-thiazol-4-yl]phenol is CCCCCCCOc1ccc(Nc2nc(-c3cccc(O)c3)cs2)cc1.
What is the InChIKey of 3-[2-(4-heptoxyanilino)-1,3-thiazol-4-yl]phenol?
The InChIKey is GGYBOZPNUNOYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-2-3-4-5-6-14-26-20-12-10-18(11-13-20)23-22-24-21(16-27-22)17-8-7-9-19(25)15-17/h7-13,15-16,25H,2-6,14H2,1H3,(H,23,24).
What are the key properties of 3-[2-(4-heptoxyanilino)-1,3-thiazol-4-yl]phenol?
3-[2-(4-heptoxyanilino)-1,3-thiazol-4-yl]phenol has a molecular weight of 382.53 g/mol, XLogP of 6.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-heptoxyanilino)-1,3-thiazol-4-yl]phenol is sourced from PubChem (CID 58791613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).