2-amino-4-[3-[(2,4-difluorophenoxy)methyl]-4-(sulfinatoamino)phenyl]-1,3-thiazole

C16H12F2N3O3S2- — CID 57315685

IUPAC2-amino-4-[3-[(2,4-difluorophenoxy)methyl]-4-(sulfinatoamino)phenyl]-1,3-thiazole
SMILESNc1nc(-c2ccc(NS(=O)[O-])c(COc3ccc(F)cc3F)c2)cs1
InChIInChI=1S/C16H13F2N3O3S2/c17-11-2-4-15(12(18)6-11)24-7-10-5-9(14-8-25-16(19)20-14)1-3-13(10)21-26(22)23/h1-6,8,21H,7H2,(H2,19,20)(H,22,23)/p-1
InChIKeyOJQOTIYMIOVDPN-UHFFFAOYSA-M
MW396.42 g/mol
LogP3.46
Rot. Bonds6

About 2-amino-4-[3-[(2,4-difluorophenoxy)methyl]-4-(sulfinatoamino)phenyl]-1,3-thiazole

2-amino-4-[3-[(2,4-difluorophenoxy)methyl]-4-(sulfinatoamino)phenyl]-1,3-thiazole (PubChem CID 57315685) has the molecular formula C16H12F2N3O3S2- and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-amino-4-[3-[(2,4-difluorophenoxy)methyl]-4-(sulfinatoamino)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-amino-4-[3-[(2,4-difluorophenoxy)methyl]-4-(sulfinatoamino)phenyl]-1,3-thiazole
PubChem CID57315685
Molecular FormulaC16H12F2N3O3S2-
Molecular Weight396.42 g/mol
Exact Mass396.03
IUPAC Name2-amino-4-[3-[(2,4-difluorophenoxy)methyl]-4-(sulfinatoamino)phenyl]-1,3-thiazole
SMILESNc1nc(-c2ccc(NS(=O)[O-])c(COc3ccc(F)cc3F)c2)cs1
InChIInChI=1S/C16H13F2N3O3S2/c17-11-2-4-15(12(18)6-11)24-7-10-5-9(14-8-25-16(19)20-14)1-3-13(10)21-26(22)23/h1-6,8,21H,7H2,(H2,19,20)(H,22,23)/p-1
InChIKeyOJQOTIYMIOVDPN-UHFFFAOYSA-M
XLogP3.46
TPSA100.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,4-difluorophenoxy)methyl]-1,3-thiazol-2-amine
CID 43137897
4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-amine
CID 57461647
ethyl 5-(2-amino-1,3-thiazol-4-yl)-2-[(2-fluorophenyl)methoxy]benzoate
CID 97036008
2-amino-4-[4-[(sulfinatoamino)methyl]phenyl]-1,3-thiazole
CID 174235291
4-(2-ethoxy-5-fluorophenyl)-1,3-thiazol-2-amine
CID 5153390
2-(2-amino-1,3-thiazol-4-yl)-N-(4-fluoro-2-methoxyphenyl)acetamide
CID 62799641
2-(2,4-difluorophenoxy)-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene
CID 57078139
2-(2,4-difluorophenoxy)-4-phenacyl-1-(sulfinatoamino)benzene
CID 57187857
[2-[(2,4-difluorophenoxy)methyl]phenyl]methanamine
CID 16791044
1-[4-(4-ethoxy-3-fluorophenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3616998
5-[2-(2,4-difluorophenoxy)ethyl]-1H-pyrazol-3-amine
CID 82084245
4-[3-amino-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-amine
CID 168950454

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[(2,4-difluorophenoxy)methyl]-4-(sulfinatoamino)phenyl]-1,3-thiazole?
The IUPAC name of 2-amino-4-[3-[(2,4-difluorophenoxy)methyl]-4-(sulfinatoamino)phenyl]-1,3-thiazole (CID 57315685) is 2-amino-4-[3-[(2,4-difluorophenoxy)methyl]-4-(sulfinatoamino)phenyl]-1,3-thiazole.
What is the SMILES notation for 2-amino-4-[3-[(2,4-difluorophenoxy)methyl]-4-(sulfinatoamino)phenyl]-1,3-thiazole?
The canonical SMILES for 2-amino-4-[3-[(2,4-difluorophenoxy)methyl]-4-(sulfinatoamino)phenyl]-1,3-thiazole is Nc1nc(-c2ccc(NS(=O)[O-])c(COc3ccc(F)cc3F)c2)cs1.
What is the InChIKey of 2-amino-4-[3-[(2,4-difluorophenoxy)methyl]-4-(sulfinatoamino)phenyl]-1,3-thiazole?
The InChIKey is OJQOTIYMIOVDPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13F2N3O3S2/c17-11-2-4-15(12(18)6-11)24-7-10-5-9(14-8-25-16(19)20-14)1-3-13(10)21-26(22)23/h1-6,8,21H,7H2,(H2,19,20)(H,22,23)/p-1.
What are the key properties of 2-amino-4-[3-[(2,4-difluorophenoxy)methyl]-4-(sulfinatoamino)phenyl]-1,3-thiazole?
2-amino-4-[3-[(2,4-difluorophenoxy)methyl]-4-(sulfinatoamino)phenyl]-1,3-thiazole has a molecular weight of 396.42 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[(2,4-difluorophenoxy)methyl]-4-(sulfinatoamino)phenyl]-1,3-thiazole is sourced from PubChem (CID 57315685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).