N-(1,3-benzodioxol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-amine

C17H13FN2O3S — CID 692699

IUPACN-(1,3-benzodioxol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2csc(Nc3ccc4c(c3)OCO4)n2)cc1F
InChIInChI=1S/C17H13FN2O3S/c1-21-14-4-2-10(6-12(14)18)13-8-24-17(20-13)19-11-3-5-15-16(7-11)23-9-22-15/h2-8H,9H2,1H3,(H,19,20)
InChIKeyVMSBJLFPIBCHFI-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.43
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-amine

N-(1,3-benzodioxol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-amine (PubChem CID 692699) has the molecular formula C17H13FN2O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-amine
PubChem CID692699
Molecular FormulaC17H13FN2O3S
Molecular Weight344.37 g/mol
Exact Mass344.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2csc(Nc3ccc4c(c3)OCO4)n2)cc1F
InChIInChI=1S/C17H13FN2O3S/c1-21-14-4-2-10(6-12(14)18)13-8-24-17(20-13)19-11-3-5-15-16(7-11)23-9-22-15/h2-8H,9H2,1H3,(H,19,20)
InChIKeyVMSBJLFPIBCHFI-UHFFFAOYSA-N
XLogP4.43
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-amine (CID 692699) is N-(1,3-benzodioxol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-amine is COc1ccc(-c2csc(Nc3ccc4c(c3)OCO4)n2)cc1F.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-amine?
The InChIKey is VMSBJLFPIBCHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3S/c1-21-14-4-2-10(6-12(14)18)13-8-24-17(20-13)19-11-3-5-15-16(7-11)23-9-22-15/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-amine?
N-(1,3-benzodioxol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-amine has a molecular weight of 344.37 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 692699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).