N-[[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine

C23H17N5O4S — CID 3315921

IUPACN-[[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(C(=NNc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H17N5O4S/c1-15-2-4-17(5-3-15)22(18-8-12-20(13-9-18)28(31)32)25-26-23-24-21(14-33-23)16-6-10-19(11-7-16)27(29)30/h2-14H,1H3,(H,24,26)
InChIKeyUFIFOCGOTUACDJ-UHFFFAOYSA-N
MW459.49 g/mol
LogP5.80
Rot. Bonds7

About N-[[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine

N-[[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 3315921) has the molecular formula C23H17N5O4S and a molecular weight of 459.49 g/mol. Its IUPAC name is N-[[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
PubChem CID3315921
Molecular FormulaC23H17N5O4S
Molecular Weight459.49 g/mol
Exact Mass459.10
IUPAC NameN-[[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(C(=NNc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H17N5O4S/c1-15-2-4-17(5-3-15)22(18-8-12-20(13-9-18)28(31)32)25-26-23-24-21(14-33-23)16-6-10-19(11-7-16)27(29)30/h2-14H,1H3,(H,24,26)
InChIKeyUFIFOCGOTUACDJ-UHFFFAOYSA-N
XLogP5.80
TPSA123.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.49
LogP ≤ 55.80
H-Bond Donors ≤ 51
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

4-(4-chlorophenyl)-N-[1-(4-nitrophenyl)ethylideneamino]-1,3-thiazol-2-amine
CID 2845173
4-(4-methylphenyl)-N-[(E)-1-(4-methylphenyl)ethylideneamino]-1,3-thiazol-2-amine
CID 5333462
N-[(E)-1-(4-methylphenyl)ethylideneamino]-4-[4-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenyl]-1,3-thiazol-2-amine
CID 139236117
N-[(E)-1-naphthalen-1-ylethylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 7209658
N-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 8963286
4-[C-methyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenol
CID 4232846
methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 4169959
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 1194542
4-(4-bromophenyl)-N-[(E)-1-(4-methylphenyl)ethylideneamino]-1,3-thiazol-2-amine;hydrobromide
CID 90484377
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 19176230
N-[bis[4-(dimethylamino)phenyl]methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 4086590
N-[4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]-4-nitrobenzamide
CID 3954610

Frequently Asked Questions

What is the IUPAC name of N-[[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine (CID 3315921) is N-[[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine is Cc1ccc(C(=NNc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The InChIKey is UFIFOCGOTUACDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O4S/c1-15-2-4-17(5-3-15)22(18-8-12-20(13-9-18)28(31)32)25-26-23-24-21(14-33-23)16-6-10-19(11-7-16)27(29)30/h2-14H,1H3,(H,24,26).
What are the key properties of N-[[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
N-[[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine has a molecular weight of 459.49 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 3315921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).