3-(3-methoxypropyl)-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine

C13H17N3OS — CID 4829917

IUPAC3-(3-methoxypropyl)-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESCOCCCn1c(C)cs/c1=N\c1cccnc1
InChIInChI=1S/C13H17N3OS/c1-11-10-18-13(16(11)7-4-8-17-2)15-12-5-3-6-14-9-12/h3,5-6,9-10H,4,7-8H2,1-2H3/b15-13-
InChIKeyHRRVPFVOCIUIRH-SQFISAMPSA-N
MW263.37 g/mol
LogP2.52
Rot. Bonds5

About 3-(3-methoxypropyl)-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine

3-(3-methoxypropyl)-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine (PubChem CID 4829917) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(3-methoxypropyl)-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine
PubChem CID4829917
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name3-(3-methoxypropyl)-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESCOCCCn1c(C)cs/c1=N\c1cccnc1
InChIInChI=1S/C13H17N3OS/c1-11-10-18-13(16(11)7-4-8-17-2)15-12-5-3-6-14-9-12/h3,5-6,9-10H,4,7-8H2,1-2H3/b15-13-
InChIKeyHRRVPFVOCIUIRH-SQFISAMPSA-N
XLogP2.52
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(3-methoxypropyl)-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine?
The IUPAC name of 3-(3-methoxypropyl)-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine (CID 4829917) is 3-(3-methoxypropyl)-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(3-methoxypropyl)-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine?
The canonical SMILES for 3-(3-methoxypropyl)-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine is COCCCn1c(C)cs/c1=N\c1cccnc1.
What is the InChIKey of 3-(3-methoxypropyl)-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine?
The InChIKey is HRRVPFVOCIUIRH-SQFISAMPSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-11-10-18-13(16(11)7-4-8-17-2)15-12-5-3-6-14-9-12/h3,5-6,9-10H,4,7-8H2,1-2H3/b15-13-.
What are the key properties of 3-(3-methoxypropyl)-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine?
3-(3-methoxypropyl)-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine has a molecular weight of 263.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-4-methyl-N-pyridin-3-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 4829917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).