3-butan-2-yl-N-(3-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine

C18H20N2OS2 — CID 23993153

IUPAC3-butan-2-yl-N-(3-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESCCC(C)n1c(-c2cccs2)cs/c1=N\c1cccc(OC)c1
InChIInChI=1S/C18H20N2OS2/c1-4-13(2)20-16(17-9-6-10-22-17)12-23-18(20)19-14-7-5-8-15(11-14)21-3/h5-13H,4H2,1-3H3/b19-18-
InChIKeyTYHNHNLFXSUMSD-HNENSFHCSA-N
MW344.51 g/mol
LogP5.49
Rot. Bonds5

About 3-butan-2-yl-N-(3-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine

3-butan-2-yl-N-(3-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine (PubChem CID 23993153) has the molecular formula C18H20N2OS2 and a molecular weight of 344.51 g/mol. Its IUPAC name is 3-butan-2-yl-N-(3-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-butan-2-yl-N-(3-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
PubChem CID23993153
Molecular FormulaC18H20N2OS2
Molecular Weight344.51 g/mol
Exact Mass344.10
IUPAC Name3-butan-2-yl-N-(3-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESCCC(C)n1c(-c2cccs2)cs/c1=N\c1cccc(OC)c1
InChIInChI=1S/C18H20N2OS2/c1-4-13(2)20-16(17-9-6-10-22-17)12-23-18(20)19-14-7-5-8-15(11-14)21-3/h5-13H,4H2,1-3H3/b19-18-
InChIKeyTYHNHNLFXSUMSD-HNENSFHCSA-N
XLogP5.49
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.51
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

3-butyl-N-(3-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23735643
3-pentan-2-yl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23850785
N-(3-methoxyphenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23857374
N-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23740492
4-(4-bromophenyl)-N-(3-methoxyphenyl)-3-methyl-1,3-thiazol-2-imine
CID 1371436
N-(2-fluorophenyl)-3-pentan-2-yl-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23936223
3-[[4-(2,5-dimethoxyphenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]phenol
CID 4103058
N-(2,3-dimethylphenyl)-3-propan-2-yl-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23736772
3-(5-methylhexan-2-yl)-N-(2-nitrophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23769735
3-butan-2-yl-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23854073
4-(6-methoxynaphthalen-2-yl)-3-propan-2-yl-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23904413
N-(3-methoxyphenyl)-4-methyl-3-[(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23767240

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-N-(3-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
The IUPAC name of 3-butan-2-yl-N-(3-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine (CID 23993153) is 3-butan-2-yl-N-(3-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-butan-2-yl-N-(3-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
The canonical SMILES for 3-butan-2-yl-N-(3-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine is CCC(C)n1c(-c2cccs2)cs/c1=N\c1cccc(OC)c1.
What is the InChIKey of 3-butan-2-yl-N-(3-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
The InChIKey is TYHNHNLFXSUMSD-HNENSFHCSA-N. The full InChI is InChI=1S/C18H20N2OS2/c1-4-13(2)20-16(17-9-6-10-22-17)12-23-18(20)19-14-7-5-8-15(11-14)21-3/h5-13H,4H2,1-3H3/b19-18-.
What are the key properties of 3-butan-2-yl-N-(3-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
3-butan-2-yl-N-(3-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine has a molecular weight of 344.51 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-N-(3-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23993153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).