N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine

C20H20N4O5S — CID 5170786

IUPACN-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine
SMILESCOc1ccc(C(C)=NNc2nc(-c3ccc(OC)c([N+](=O)[O-])c3)cs2)cc1OC
InChIInChI=1S/C20H20N4O5S/c1-12(13-5-8-18(28-3)19(10-13)29-4)22-23-20-21-15(11-30-20)14-6-7-17(27-2)16(9-14)24(25)26/h5-11H,1-4H3,(H,21,23)
InChIKeyBKLOXMXYQSZWIV-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.58
Rot. Bonds8

About N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine

N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 5170786) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine
PubChem CID5170786
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine
SMILESCOc1ccc(C(C)=NNc2nc(-c3ccc(OC)c([N+](=O)[O-])c3)cs2)cc1OC
InChIInChI=1S/C20H20N4O5S/c1-12(13-5-8-18(28-3)19(10-13)29-4)22-23-20-21-15(11-30-20)14-6-7-17(27-2)16(9-14)24(25)26/h5-11H,1-4H3,(H,21,23)
InChIKeyBKLOXMXYQSZWIV-UHFFFAOYSA-N
XLogP4.58
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.58
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

4-(3,4-dimethoxyphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110531574
4-methoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 7917259
4-(4-chlorophenyl)-N-[1-(4-nitrophenyl)ethylideneamino]-1,3-thiazol-2-amine
CID 2845173
N-[bis[4-(dimethylamino)phenyl]methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 3591415
4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide
CID 23849497
4-[2-[(2E)-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol;hydrobromide
CID 172885906
4-(4-chlorophenyl)-N-[(Z)-1-(4,5-dimethoxy-2-methylphenyl)ethylideneamino]-1,3-thiazol-2-amine
CID 6114841
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
1-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3661554
4-acetyl-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 2321966
N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline
CID 3493756

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine (CID 5170786) is N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine is COc1ccc(C(C)=NNc2nc(-c3ccc(OC)c([N+](=O)[O-])c3)cs2)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine?
The InChIKey is BKLOXMXYQSZWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-12(13-5-8-18(28-3)19(10-13)29-4)22-23-20-21-15(11-30-20)14-6-7-17(27-2)16(9-14)24(25)26/h5-11H,1-4H3,(H,21,23).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine?
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine has a molecular weight of 428.47 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 5170786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).