N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine

C20H30ClN3O3S — CID 55437565

IUPACN-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
SMILESCOCCCn1c(CN(CCOC)CCOC)cs/c1=N\c1cccc(Cl)c1
InChIInChI=1S/C20H30ClN3O3S/c1-25-11-5-8-24-19(15-23(9-12-26-2)10-13-27-3)16-28-20(24)22-18-7-4-6-17(21)14-18/h4,6-7,14,16H,5,8-13,15H2,1-3H3/b22-20-
InChIKeyBSATTWWKSGGPLT-XDOYNYLZSA-N
MW428.00 g/mol
LogP3.57
Rot. Bonds13

About N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine

N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine (PubChem CID 55437565) has the molecular formula C20H30ClN3O3S and a molecular weight of 428.00 g/mol. Its IUPAC name is N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine.

Molecular Properties

Compound NameN-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
PubChem CID55437565
Molecular FormulaC20H30ClN3O3S
Molecular Weight428.00 g/mol
Exact Mass427.17
IUPAC NameN-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
SMILESCOCCCn1c(CN(CCOC)CCOC)cs/c1=N\c1cccc(Cl)c1
InChIInChI=1S/C20H30ClN3O3S/c1-25-11-5-8-24-19(15-23(9-12-26-2)10-13-27-3)16-28-20(24)22-18-7-4-6-17(21)14-18/h4,6-7,14,16H,5,8-13,15H2,1-3H3/b22-20-
InChIKeyBSATTWWKSGGPLT-XDOYNYLZSA-N
XLogP3.57
TPSA48.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.00
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine?
The IUPAC name of N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine (CID 55437565) is N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine.
What is the SMILES notation for N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine?
The canonical SMILES for N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine is COCCCn1c(CN(CCOC)CCOC)cs/c1=N\c1cccc(Cl)c1.
What is the InChIKey of N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine?
The InChIKey is BSATTWWKSGGPLT-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H30ClN3O3S/c1-25-11-5-8-24-19(15-23(9-12-26-2)10-13-27-3)16-28-20(24)22-18-7-4-6-17(21)14-18/h4,6-7,14,16H,5,8-13,15H2,1-3H3/b22-20-.
What are the key properties of N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine?
N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine has a molecular weight of 428.00 g/mol, XLogP of 3.57, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine is sourced from PubChem (CID 55437565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).