N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-1,3-benzothiazol-2-amine

C20H12FN3OS — CID 43968406

IUPACN-[3-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-1,3-benzothiazol-2-amine
SMILESFc1cccc2sc(Nc3cccc(-c4nc5ccccc5o4)c3)nc12
InChIInChI=1S/C20H12FN3OS/c21-14-7-4-10-17-18(14)24-20(26-17)22-13-6-3-5-12(11-13)19-23-15-8-1-2-9-16(15)25-19/h1-11H,(H,22,24)
InChIKeyWNLBKYBRYLRPMA-UHFFFAOYSA-N
MW361.40 g/mol
LogP5.99
Rot. Bonds3

About N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-1,3-benzothiazol-2-amine

N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-1,3-benzothiazol-2-amine (PubChem CID 43968406) has the molecular formula C20H12FN3OS and a molecular weight of 361.40 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-1,3-benzothiazol-2-amine
PubChem CID43968406
Molecular FormulaC20H12FN3OS
Molecular Weight361.40 g/mol
Exact Mass361.07
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-1,3-benzothiazol-2-amine
SMILESFc1cccc2sc(Nc3cccc(-c4nc5ccccc5o4)c3)nc12
InChIInChI=1S/C20H12FN3OS/c21-14-7-4-10-17-18(14)24-20(26-17)22-13-6-3-5-12(11-13)19-23-15-8-1-2-9-16(15)25-19/h1-11H,(H,22,24)
InChIKeyWNLBKYBRYLRPMA-UHFFFAOYSA-N
XLogP5.99
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.40
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 2059463
N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-thiophen-2-ylacetamide
CID 889089
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 1008246
N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 654435
N-[6-(1,3-benzoxazol-2-yl)-1,3-benzothiazol-2-yl]acetamide
CID 687454
2-(2-Amino-1,3-benzothiazol-6-yl)-1,3-benzoxazol-5-amine
CID 797121
6-(1,3-Benzoxazol-2-yl)-1,3-benzothiazol-2-amine
CID 810326
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 1035368
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 1289925
N-({[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]amino}carbonothioyl)-2-thiophenecarboxamide
CID 1338052
N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 1846698
1-(1,3-benzoxazol-2-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 2547835

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-1,3-benzothiazol-2-amine?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-1,3-benzothiazol-2-amine (CID 43968406) is N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-1,3-benzothiazol-2-amine is Fc1cccc2sc(Nc3cccc(-c4nc5ccccc5o4)c3)nc12.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-1,3-benzothiazol-2-amine?
The InChIKey is WNLBKYBRYLRPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN3OS/c21-14-7-4-10-17-18(14)24-20(26-17)22-13-6-3-5-12(11-13)19-23-15-8-1-2-9-16(15)25-19/h1-11H,(H,22,24).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-1,3-benzothiazol-2-amine?
N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 361.40 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 43968406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).