4-(4-nitrophenyl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine

C19H18N4O5S — CID 110340860

IUPAC4-(4-nitrophenyl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
SMILESCOc1cc(OC)c(OC)cc1/C=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C19H18N4O5S/c1-26-16-9-18(28-3)17(27-2)8-13(16)10-20-22-19-21-15(11-29-19)12-4-6-14(7-5-12)23(24)25/h4-11H,1-3H3,(H,21,22)/b20-10+
InChIKeyAVBMUJBPTIWHAH-KEBDBYFISA-N
MW414.44 g/mol
LogP4.19
Rot. Bonds8

About 4-(4-nitrophenyl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine

4-(4-nitrophenyl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine (PubChem CID 110340860) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-nitrophenyl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
PubChem CID110340860
Molecular FormulaC19H18N4O5S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC Name4-(4-nitrophenyl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
SMILESCOc1cc(OC)c(OC)cc1/C=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C19H18N4O5S/c1-26-16-9-18(28-3)17(27-2)8-13(16)10-20-22-19-21-15(11-29-19)12-4-6-14(7-5-12)23(24)25/h4-11H,1-3H3,(H,21,22)/b20-10+
InChIKeyAVBMUJBPTIWHAH-KEBDBYFISA-N
XLogP4.19
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
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-methoxy-5-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 110339446
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 110339285
N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577731
[2-methoxy-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126067451
4-(3,4-dimethoxyphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110531574
N-[(4-fluorophenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 5182877
N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 110338645
N-[(E)-[2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 110339591
N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 110530180
N-[(3,6-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577859
2,6-dimethoxy-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 3747137
4-methyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 74170458

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-nitrophenyl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine (CID 110340860) is 4-(4-nitrophenyl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-nitrophenyl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-nitrophenyl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine is COc1cc(OC)c(OC)cc1/C=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of 4-(4-nitrophenyl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The InChIKey is AVBMUJBPTIWHAH-KEBDBYFISA-N. The full InChI is InChI=1S/C19H18N4O5S/c1-26-16-9-18(28-3)17(27-2)8-13(16)10-20-22-19-21-15(11-29-19)12-4-6-14(7-5-12)23(24)25/h4-11H,1-3H3,(H,21,22)/b20-10+.
What are the key properties of 4-(4-nitrophenyl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
4-(4-nitrophenyl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 414.44 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 110340860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).