2-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]-4-methylbenzaldehyde

C18H15FN2OS — CID 130431538

IUPAC2-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]-4-methylbenzaldehyde
SMILESCc1ccc(C=O)c(-c2sc(Nc3ccc(F)cc3)nc2C)c1
InChIInChI=1S/C18H15FN2OS/c1-11-3-4-13(10-22)16(9-11)17-12(2)20-18(23-17)21-15-7-5-14(19)6-8-15/h3-10H,1-2H3,(H,20,21)
InChIKeyALKLKEWLWYCBBG-UHFFFAOYSA-N
MW326.40 g/mol
LogP5.12
Rot. Bonds4

About 2-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]-4-methylbenzaldehyde

2-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]-4-methylbenzaldehyde (PubChem CID 130431538) has the molecular formula C18H15FN2OS and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]-4-methylbenzaldehyde.

Molecular Properties

Compound Name2-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]-4-methylbenzaldehyde
PubChem CID130431538
Molecular FormulaC18H15FN2OS
Molecular Weight326.40 g/mol
Exact Mass326.09
IUPAC Name2-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]-4-methylbenzaldehyde
SMILESCc1ccc(C=O)c(-c2sc(Nc3ccc(F)cc3)nc2C)c1
InChIInChI=1S/C18H15FN2OS/c1-11-3-4-13(10-22)16(9-11)17-12(2)20-18(23-17)21-15-7-5-14(19)6-8-15/h3-10H,1-2H3,(H,20,21)
InChIKeyALKLKEWLWYCBBG-UHFFFAOYSA-N
XLogP5.12
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.40
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-N-(4-methylphenyl)-1,3-benzothiazol-2-amine
CID 12955114
N-(4-fluorophenyl)-5-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 156770995
[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 30142399
5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-N-prop-2-enyl-1,3-thiazol-2-amine
CID 10427423
2-(3-chlorothiophen-2-yl)-4-methylbenzaldehyde
CID 107360550
N-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazol-2-amine
CID 79127962
6-fluoro-N-(3-fluoro-5-methylphenyl)-1,3-benzothiazol-2-amine
CID 79143900
N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine
CID 56575673
4-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenesulfonamide
CID 79126584
2-(4-fluoroanilino)-N-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 30142312
2-N-(4-chlorophenyl)-5-(6-methyl-1H-benzimidazol-2-yl)-1,3-thiazole-2,4-diamine
CID 121352810
2-(4-fluoroanilino)-N-[(2R)-1-methoxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 30142552

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]-4-methylbenzaldehyde?
The IUPAC name of 2-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]-4-methylbenzaldehyde (CID 130431538) is 2-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]-4-methylbenzaldehyde.
What is the SMILES notation for 2-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]-4-methylbenzaldehyde?
The canonical SMILES for 2-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]-4-methylbenzaldehyde is Cc1ccc(C=O)c(-c2sc(Nc3ccc(F)cc3)nc2C)c1.
What is the InChIKey of 2-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]-4-methylbenzaldehyde?
The InChIKey is ALKLKEWLWYCBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2OS/c1-11-3-4-13(10-22)16(9-11)17-12(2)20-18(23-17)21-15-7-5-14(19)6-8-15/h3-10H,1-2H3,(H,20,21).
What are the key properties of 2-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]-4-methylbenzaldehyde?
2-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]-4-methylbenzaldehyde has a molecular weight of 326.40 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]-4-methylbenzaldehyde is sourced from PubChem (CID 130431538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).