N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine

C20H20N4O4S — CID 110531698

IUPACN-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine
SMILESCOc1cc(/C=N\Nc2nc(C)c(C)s2)cc([N+](=O)[O-])c1OCc1ccccc1
InChIInChI=1S/C20H20N4O4S/c1-13-14(2)29-20(22-13)23-21-11-16-9-17(24(25)26)19(18(10-16)27-3)28-12-15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,22,23)/b21-11-
InChIKeyKINUDZHVANCNJO-NHDPSOOVSA-N
MW412.47 g/mol
LogP4.70
Rot. Bonds8

About N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine

N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine (PubChem CID 110531698) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine
PubChem CID110531698
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC NameN-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine
SMILESCOc1cc(/C=N\Nc2nc(C)c(C)s2)cc([N+](=O)[O-])c1OCc1ccccc1
InChIInChI=1S/C20H20N4O4S/c1-13-14(2)29-20(22-13)23-21-11-16-9-17(24(25)26)19(18(10-16)27-3)28-12-15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,22,23)/b21-11-
InChIKeyKINUDZHVANCNJO-NHDPSOOVSA-N
XLogP4.70
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.70
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

N-[(Z)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine
CID 110532594
N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 110530952
2-amino-N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 110510231
N-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841922
4-methoxy-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline
CID 110508966
N-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 142496937
N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine
CID 110531355
N-[(E)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110509605
N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitroaniline
CID 110842185
N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 110514842
4-chloro-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline
CID 110506111
4-hydroxy-N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 110509401

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine (CID 110531698) is N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine is COc1cc(/C=N\Nc2nc(C)c(C)s2)cc([N+](=O)[O-])c1OCc1ccccc1.
What is the InChIKey of N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine?
The InChIKey is KINUDZHVANCNJO-NHDPSOOVSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-13-14(2)29-20(22-13)23-21-11-16-9-17(24(25)26)19(18(10-16)27-3)28-12-15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,22,23)/b21-11-.
What are the key properties of N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine?
N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine has a molecular weight of 412.47 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 110531698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).