N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine

C18H18N4O4S2 — CID 110531355

IUPACN-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine
SMILESCCOc1c(OC)cc(/C=N\Nc2nc(-c3cccs3)c(C)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O4S2/c1-4-26-17-13(22(23)24)8-12(9-14(17)25-3)10-19-21-18-20-16(11(2)28-18)15-6-5-7-27-15/h5-10H,4H2,1-3H3,(H,20,21)/b19-10-
InChIKeyUJVOTRUAMHOUCF-GRSHGNNSSA-N
MW418.50 g/mol
LogP4.94
Rot. Bonds8

About N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine

N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine (PubChem CID 110531355) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine
PubChem CID110531355
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC NameN-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine
SMILESCCOc1c(OC)cc(/C=N\Nc2nc(-c3cccs3)c(C)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O4S2/c1-4-26-17-13(22(23)24)8-12(9-14(17)25-3)10-19-21-18-20-16(11(2)28-18)15-6-5-7-27-15/h5-10H,4H2,1-3H3,(H,20,21)/b19-10-
InChIKeyUJVOTRUAMHOUCF-GRSHGNNSSA-N
XLogP4.94
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.94
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

N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine
CID 110534176
N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 110530952
N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 110532534
N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine
CID 110531698
N-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine
CID 110532549
N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510799
2-methoxy-4-[(Z)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 136926626
N-[(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841928
2-ethoxy-6-nitro-4-[(Z)-[(4-thiophen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 136781771
N-[(Z)-(2-methoxyphenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine
CID 110537143
3-chloro-N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
CID 110506514
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine
CID 110535168

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine (CID 110531355) is N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine is CCOc1c(OC)cc(/C=N\Nc2nc(-c3cccs3)c(C)s2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine?
The InChIKey is UJVOTRUAMHOUCF-GRSHGNNSSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c1-4-26-17-13(22(23)24)8-12(9-14(17)25-3)10-19-21-18-20-16(11(2)28-18)15-6-5-7-27-15/h5-10H,4H2,1-3H3,(H,20,21)/b19-10-.
What are the key properties of N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine?
N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine has a molecular weight of 418.50 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 110531355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).