N-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C20H20IN3O2S — CID 168578906

IUPACN-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESCCOc1cc(C=NNc2nc(-c3ccccc3)cs2)cc(I)c1OCC
InChIInChI=1S/C20H20IN3O2S/c1-3-25-18-11-14(10-16(21)19(18)26-4-2)12-22-24-20-23-17(13-27-20)15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3,(H,23,24)
InChIKeyRMIOHYJTZUGTKM-UHFFFAOYSA-N
MW493.37 g/mol
LogP5.66
Rot. Bonds8

About N-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine

N-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168578906) has the molecular formula C20H20IN3O2S and a molecular weight of 493.37 g/mol. Its IUPAC name is N-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID168578906
Molecular FormulaC20H20IN3O2S
Molecular Weight493.37 g/mol
Exact Mass493.03
IUPAC NameN-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESCCOc1cc(C=NNc2nc(-c3ccccc3)cs2)cc(I)c1OCC
InChIInChI=1S/C20H20IN3O2S/c1-3-25-18-11-14(10-16(21)19(18)26-4-2)12-22-24-20-23-17(13-27-20)15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3,(H,23,24)
InChIKeyRMIOHYJTZUGTKM-UHFFFAOYSA-N
XLogP5.66
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.37
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-ethoxy-6-iodo-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168578386
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578846
2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 2845141
N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 110532539
N-[(4-ethoxy-3-methylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577238
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579187
N-[(Z)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 27277479
N-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576876
N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 110532534
N-[(Z)-(3-ethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 27277708
N-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
CID 110531201
N-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 94841954

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168578906) is N-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is CCOc1cc(C=NNc2nc(-c3ccccc3)cs2)cc(I)c1OCC.
What is the InChIKey of N-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is RMIOHYJTZUGTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20IN3O2S/c1-3-25-18-11-14(10-16(21)19(18)26-4-2)12-22-24-20-23-17(13-27-20)15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3,(H,23,24).
What are the key properties of N-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 493.37 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168578906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).