2-N-[(3-fluoro-4-methoxy-5-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine

C11H10FN5O3S — CID 168627932

IUPAC2-N-[(3-fluoro-4-methoxy-5-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCOc1c(F)cc(C=NNc2nc(N)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10FN5O3S/c1-20-10-7(12)2-6(3-8(10)17(18)19)4-14-16-11-15-9(13)5-21-11/h2-5H,13H2,1H3,(H,15,16)
InChIKeyPSNNVMPCQSAOOV-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.23
Rot. Bonds5

About 2-N-[(3-fluoro-4-methoxy-5-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[(3-fluoro-4-methoxy-5-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168627932) has the molecular formula C11H10FN5O3S and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-N-[(3-fluoro-4-methoxy-5-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3-fluoro-4-methoxy-5-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168627932
Molecular FormulaC11H10FN5O3S
Molecular Weight311.30 g/mol
Exact Mass311.05
IUPAC Name2-N-[(3-fluoro-4-methoxy-5-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCOc1c(F)cc(C=NNc2nc(N)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10FN5O3S/c1-20-10-7(12)2-6(3-8(10)17(18)19)4-14-16-11-15-9(13)5-21-11/h2-5H,13H2,1H3,(H,15,16)
InChIKeyPSNNVMPCQSAOOV-UHFFFAOYSA-N
XLogP2.23
TPSA115.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(3-fluoro-4-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625811
2-N-[[3-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628370
2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-methoxy-6-nitrophenol
CID 168626377
N-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]acetamide
CID 168628252
ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110531978
2-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627486
2-N-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625814
2-N-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627477
2-N-[(4-fluoro-3,5-dimethylphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627080
2-N-[[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626329
N-[(3-fluoro-4,5-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618979
N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 110532539

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-fluoro-4-methoxy-5-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[(3-fluoro-4-methoxy-5-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine (CID 168627932) is 2-N-[(3-fluoro-4-methoxy-5-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[(3-fluoro-4-methoxy-5-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[(3-fluoro-4-methoxy-5-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine is COc1c(F)cc(C=NNc2nc(N)cs2)cc1[N+](=O)[O-].
What is the InChIKey of 2-N-[(3-fluoro-4-methoxy-5-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is PSNNVMPCQSAOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN5O3S/c1-20-10-7(12)2-6(3-8(10)17(18)19)4-14-16-11-15-9(13)5-21-11/h2-5H,13H2,1H3,(H,15,16).
What are the key properties of 2-N-[(3-fluoro-4-methoxy-5-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[(3-fluoro-4-methoxy-5-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 311.30 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-fluoro-4-methoxy-5-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168627932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).