2-N-[(2-nitro-5-phenoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine

C16H13N5O3S — CID 168627847

IUPAC2-N-[(2-nitro-5-phenoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
SMILESNc1csc(NN=Cc2cc(Oc3ccccc3)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C16H13N5O3S/c17-15-10-25-16(19-15)20-18-9-11-8-13(6-7-14(11)21(22)23)24-12-4-2-1-3-5-12/h1-10H,17H2,(H,19,20)
InChIKeyKSPIPWCGJULOLH-UHFFFAOYSA-N
MW355.38 g/mol
LogP3.87
Rot. Bonds6

About 2-N-[(2-nitro-5-phenoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[(2-nitro-5-phenoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168627847) has the molecular formula C16H13N5O3S and a molecular weight of 355.38 g/mol. Its IUPAC name is 2-N-[(2-nitro-5-phenoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2-nitro-5-phenoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168627847
Molecular FormulaC16H13N5O3S
Molecular Weight355.38 g/mol
Exact Mass355.07
IUPAC Name2-N-[(2-nitro-5-phenoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
SMILESNc1csc(NN=Cc2cc(Oc3ccccc3)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C16H13N5O3S/c17-15-10-25-16(19-15)20-18-9-11-8-13(6-7-14(11)21(22)23)24-12-4-2-1-3-5-12/h1-10H,17H2,(H,19,20)
InChIKeyKSPIPWCGJULOLH-UHFFFAOYSA-N
XLogP3.87
TPSA115.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.87
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'}

Analyze 2-N-[(2-nitro-5-phenoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenoxy]butanoic acid
CID 168626304
3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 168625605
2-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627399
2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-methoxy-6-nitrophenol
CID 168626377
2-N-[(5-morpholin-4-yl-2-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627064
2-N-[(3-fluoro-4-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625811
2-N-[[2-(4-fluorophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626295
2-N-[(2,6-dichloro-3-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625690
2-N-[[2-(4-tert-butylphenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627709
2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-methoxybenzoic acid
CID 168626449
2-N-[[3-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628370
2-N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627613

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-nitro-5-phenoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[(2-nitro-5-phenoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine (CID 168627847) is 2-N-[(2-nitro-5-phenoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[(2-nitro-5-phenoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[(2-nitro-5-phenoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine is Nc1csc(NN=Cc2cc(Oc3ccccc3)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 2-N-[(2-nitro-5-phenoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is KSPIPWCGJULOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3S/c17-15-10-25-16(19-15)20-18-9-11-8-13(6-7-14(11)21(22)23)24-12-4-2-1-3-5-12/h1-10H,17H2,(H,19,20).
What are the key properties of 2-N-[(2-nitro-5-phenoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[(2-nitro-5-phenoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 355.38 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-nitro-5-phenoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168627847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).