2-N-[[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

C18H17N5O4S — CID 168626329

IUPAC2-N-[[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCOc1ccc(C=NNc2nc(N)cs2)cc1COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O4S/c1-26-15-7-6-12(9-20-22-18-21-17(19)11-28-18)8-13(15)10-27-16-5-3-2-4-14(16)23(24)25/h2-9,11H,10,19H2,1H3,(H,21,22)
InChIKeyUQXIJRVXBSJYMU-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.67
Rot. Bonds8

About 2-N-[[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168626329) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-N-[[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168626329
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC Name2-N-[[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCOc1ccc(C=NNc2nc(N)cs2)cc1COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O4S/c1-26-15-7-6-12(9-20-22-18-21-17(19)11-28-18)8-13(15)10-27-16-5-3-2-4-14(16)23(24)25/h2-9,11H,10,19H2,1H3,(H,21,22)
InChIKeyUQXIJRVXBSJYMU-UHFFFAOYSA-N
XLogP3.67
TPSA124.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626338
2-N-[[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626534
2-N-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626322
ethyl 2-[2-[2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623571
2-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627486
N-[[4-methoxy-3-[(2-methoxyphenoxy)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576710
2-N-[[3-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628370
2-N-[(3-fluoro-4-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625811
ethyl 2-[2-[2-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623553
2-N-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626633
N-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]acetamide
CID 168628252
ethyl 2-[2-[2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625126

Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (CID 168626329) is 2-N-[[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is COc1ccc(C=NNc2nc(N)cs2)cc1COc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-N-[[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is UQXIJRVXBSJYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S/c1-26-15-7-6-12(9-20-22-18-21-17(19)11-28-18)8-13(15)10-27-16-5-3-2-4-14(16)23(24)25/h2-9,11H,10,19H2,1H3,(H,21,22).
What are the key properties of 2-N-[[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 399.43 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168626329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).