4-[4-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazol-2-amine

C16H13N3O3S — CID 2801363

IUPAC4-[4-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazol-2-amine
SMILESNc1nc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)cs1
InChIInChI=1S/C16H13N3O3S/c17-16-18-15(10-23-16)12-3-7-14(8-4-12)22-9-11-1-5-13(6-2-11)19(20)21/h1-8,10H,9H2,(H2,17,18)
InChIKeyAXJDPKPBHTUQSD-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.88
Rot. Bonds5

About 4-[4-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazol-2-amine

4-[4-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazol-2-amine (PubChem CID 2801363) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 4-[4-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[4-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazol-2-amine
PubChem CID2801363
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name4-[4-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazol-2-amine
SMILESNc1nc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)cs1
InChIInChI=1S/C16H13N3O3S/c17-16-18-15(10-23-16)12-3-7-14(8-4-12)22-9-11-1-5-13(6-2-11)19(20)21/h1-8,10H,9H2,(H2,17,18)
InChIKeyAXJDPKPBHTUQSD-UHFFFAOYSA-N
XLogP3.88
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzoate
CID 28856582
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
4-[3,5-bis(phenylmethoxy)phenyl]-1,3-thiazol-2-amine
CID 4585301
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 53264632
4-[(4-nitrophenyl)methoxy]benzamide
CID 7893395
4-[4-[(4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]benzamide
CID 60564841
4-[(4-nitrophenyl)methoxy]benzaldehyde
CID 735836
1-benzyl-4-[(4-nitrophenyl)methoxy]benzene
CID 894511
5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19330837
1-nitro-4-[[4-[2-[4-[(4-nitrophenyl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]benzene
CID 71425965
N,N-dimethyl-1-[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanamine
CID 5270984

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[4-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazol-2-amine (CID 2801363) is 4-[4-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[4-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[4-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazol-2-amine is Nc1nc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)cs1.
What is the InChIKey of 4-[4-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazol-2-amine?
The InChIKey is AXJDPKPBHTUQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c17-16-18-15(10-23-16)12-3-7-14(8-4-12)22-9-11-1-5-13(6-2-11)19(20)21/h1-8,10H,9H2,(H2,17,18).
What are the key properties of 4-[4-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazol-2-amine?
4-[4-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazol-2-amine has a molecular weight of 327.37 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 2801363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).