(NE)-N-[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethylidene]hydroxylamine

C16H21N3O2S — CID 110447953

IUPAC(NE)-N-[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethylidene]hydroxylamine
SMILESC/C(=N\O)c1sc(C)nc1-c1ccc(OCCN(C)C)cc1
InChIInChI=1S/C16H21N3O2S/c1-11(18-20)16-15(17-12(2)22-16)13-5-7-14(8-6-13)21-10-9-19(3)4/h5-8,20H,9-10H2,1-4H3/b18-11+
InChIKeyYXZSNFFZESEFIT-WOJGMQOQSA-N
MW319.43 g/mol
LogP3.26
Rot. Bonds6

About (NE)-N-[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethylidene]hydroxylamine

(NE)-N-[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethylidene]hydroxylamine (PubChem CID 110447953) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is (NE)-N-[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethylidene]hydroxylamine
PubChem CID110447953
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name(NE)-N-[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethylidene]hydroxylamine
SMILESC/C(=N\O)c1sc(C)nc1-c1ccc(OCCN(C)C)cc1
InChIInChI=1S/C16H21N3O2S/c1-11(18-20)16-15(17-12(2)22-16)13-5-7-14(8-6-13)21-10-9-19(3)4/h5-8,20H,9-10H2,1-4H3/b18-11+
InChIKeyYXZSNFFZESEFIT-WOJGMQOQSA-N
XLogP3.26
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethylidene]hydroxylamine (CID 110447953) is (NE)-N-[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethylidene]hydroxylamine is C/C(=N\O)c1sc(C)nc1-c1ccc(OCCN(C)C)cc1.
What is the InChIKey of (NE)-N-[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethylidene]hydroxylamine?
The InChIKey is YXZSNFFZESEFIT-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11(18-20)16-15(17-12(2)22-16)13-5-7-14(8-6-13)21-10-9-19(3)4/h5-8,20H,9-10H2,1-4H3/b18-11+.
What are the key properties of (NE)-N-[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethylidene]hydroxylamine?
(NE)-N-[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethylidene]hydroxylamine has a molecular weight of 319.43 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethylidene]hydroxylamine is sourced from PubChem (CID 110447953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).