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

C14H18ClN3OS — CID 167458176

IUPACN-[[3-(2-chlorophenyl)-2-imino-1,3-thiazol-4-yl]methyl]-2-methoxy-N-methylethanamine
SMILES[H]/N=c1\scc(CN(C)CCOC)n1-c1ccccc1Cl
InChIInChI=1S/C14H18ClN3OS/c1-17(7-8-19-2)9-11-10-20-14(16)18(11)13-6-4-3-5-12(13)15/h3-6,10,16H,7-9H2,1-2H3/b16-14-
InChIKeyVJZPAVMOIICGCS-PEZBUJJGSA-N
MW311.84 g/mol
LogP2.75
Rot. Bonds6

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

N-[[3-(2-chlorophenyl)-2-imino-1,3-thiazol-4-yl]methyl]-2-methoxy-N-methylethanamine (PubChem CID 167458176) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is N-[[3-(2-chlorophenyl)-2-imino-1,3-thiazol-4-yl]methyl]-2-methoxy-N-methylethanamine.

Molecular Properties

Compound NameN-[[3-(2-chlorophenyl)-2-imino-1,3-thiazol-4-yl]methyl]-2-methoxy-N-methylethanamine
PubChem CID167458176
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC NameN-[[3-(2-chlorophenyl)-2-imino-1,3-thiazol-4-yl]methyl]-2-methoxy-N-methylethanamine
SMILES[H]/N=c1\scc(CN(C)CCOC)n1-c1ccccc1Cl
InChIInChI=1S/C14H18ClN3OS/c1-17(7-8-19-2)9-11-10-20-14(16)18(11)13-6-4-3-5-12(13)15/h3-6,10,16H,7-9H2,1-2H3/b16-14-
InChIKeyVJZPAVMOIICGCS-PEZBUJJGSA-N
XLogP2.75
TPSA41.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-chlorophenyl)-2-imino-1,3-thiazol-4-yl]methyl]-2-methoxy-N-methylethanamine?
The IUPAC name of N-[[3-(2-chlorophenyl)-2-imino-1,3-thiazol-4-yl]methyl]-2-methoxy-N-methylethanamine (CID 167458176) is N-[[3-(2-chlorophenyl)-2-imino-1,3-thiazol-4-yl]methyl]-2-methoxy-N-methylethanamine.
What is the SMILES notation for N-[[3-(2-chlorophenyl)-2-imino-1,3-thiazol-4-yl]methyl]-2-methoxy-N-methylethanamine?
The canonical SMILES for N-[[3-(2-chlorophenyl)-2-imino-1,3-thiazol-4-yl]methyl]-2-methoxy-N-methylethanamine is [H]/N=c1\scc(CN(C)CCOC)n1-c1ccccc1Cl.
What is the InChIKey of N-[[3-(2-chlorophenyl)-2-imino-1,3-thiazol-4-yl]methyl]-2-methoxy-N-methylethanamine?
The InChIKey is VJZPAVMOIICGCS-PEZBUJJGSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-17(7-8-19-2)9-11-10-20-14(16)18(11)13-6-4-3-5-12(13)15/h3-6,10,16H,7-9H2,1-2H3/b16-14-.
What are the key properties of N-[[3-(2-chlorophenyl)-2-imino-1,3-thiazol-4-yl]methyl]-2-methoxy-N-methylethanamine?
N-[[3-(2-chlorophenyl)-2-imino-1,3-thiazol-4-yl]methyl]-2-methoxy-N-methylethanamine has a molecular weight of 311.84 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-chlorophenyl)-2-imino-1,3-thiazol-4-yl]methyl]-2-methoxy-N-methylethanamine is sourced from PubChem (CID 167458176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).