4-(chloromethyl)-N-(3-chlorophenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine

C14H16Cl2N2OS — CID 2396465

IUPAC4-(chloromethyl)-N-(3-chlorophenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine
SMILESCOCCCn1c(CCl)cs/c1=N\c1cccc(Cl)c1
InChIInChI=1S/C14H16Cl2N2OS/c1-19-7-3-6-18-13(9-15)10-20-14(18)17-12-5-2-4-11(16)8-12/h2,4-5,8,10H,3,6-7,9H2,1H3/b17-14-
InChIKeyVGWKYSJIBOLPFG-VKAVYKQESA-N
MW331.27 g/mol
LogP4.21
Rot. Bonds6

About 4-(chloromethyl)-N-(3-chlorophenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine

4-(chloromethyl)-N-(3-chlorophenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine (PubChem CID 2396465) has the molecular formula C14H16Cl2N2OS and a molecular weight of 331.27 g/mol. Its IUPAC name is 4-(chloromethyl)-N-(3-chlorophenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(chloromethyl)-N-(3-chlorophenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine
PubChem CID2396465
Molecular FormulaC14H16Cl2N2OS
Molecular Weight331.27 g/mol
Exact Mass330.04
IUPAC Name4-(chloromethyl)-N-(3-chlorophenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine
SMILESCOCCCn1c(CCl)cs/c1=N\c1cccc(Cl)c1
InChIInChI=1S/C14H16Cl2N2OS/c1-19-7-3-6-18-13(9-15)10-20-14(18)17-12-5-2-4-11(16)8-12/h2,4-5,8,10H,3,6-7,9H2,1H3/b17-14-
InChIKeyVGWKYSJIBOLPFG-VKAVYKQESA-N
XLogP4.21
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-3-fluorophenyl)-3-(1-methoxypropan-2-yl)-4-methyl-1,3-thiazol-2-imine
CID 4562742
N-(4-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-1,3-thiazol-2-imine
CID 2392729
N-(4-chloro-3-fluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-1,3-thiazol-2-imine
CID 2392731
N-(4-chloro-3-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-imine
CID 23849431
N-(3-chloro-4-fluorophenyl)-4-methyl-3-propan-2-yl-1,3-thiazol-2-imine
CID 124287635
N-(4-chlorophenyl)-3-ethyl-4-methyl-2,3-dihydro-1,3-thiazol-2-imine
CID 2140684
2-[(4-Chlorophenyl)azamethylene]-4-methyl-3-prop-2-enyl-1,3-thiazoline
CID 2421043
N-(3-chlorophenyl)-4-methyl-3-morpholin-4-yl-1,3-thiazol-2-imine
CID 8669895
(Z)-3-(2-((4-chlorophenyl)imino)-4-methylthiazol-3(2H)-yl)propan-1-ol
CID 18581577
N-(3-chlorophenyl)-3-(3-methoxypropyl)-4-phenyl-1,3-thiazol-2-imine
CID 132455919
ethyl (NZ)-N-[3-(3-chlorophenyl)-1,3-thiazol-2-ylidene]carbamate
CID 156824418
ethyl N-[3-(3-chlorophenyl)-1,3-thiazol-2-ylidene]carbamate
CID 172681432

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-(3-chlorophenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine?
The IUPAC name of 4-(chloromethyl)-N-(3-chlorophenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine (CID 2396465) is 4-(chloromethyl)-N-(3-chlorophenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(chloromethyl)-N-(3-chlorophenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(chloromethyl)-N-(3-chlorophenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine is COCCCn1c(CCl)cs/c1=N\c1cccc(Cl)c1.
What is the InChIKey of 4-(chloromethyl)-N-(3-chlorophenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine?
The InChIKey is VGWKYSJIBOLPFG-VKAVYKQESA-N. The full InChI is InChI=1S/C14H16Cl2N2OS/c1-19-7-3-6-18-13(9-15)10-20-14(18)17-12-5-2-4-11(16)8-12/h2,4-5,8,10H,3,6-7,9H2,1H3/b17-14-.
What are the key properties of 4-(chloromethyl)-N-(3-chlorophenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine?
4-(chloromethyl)-N-(3-chlorophenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine has a molecular weight of 331.27 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-(3-chlorophenyl)-3-(3-methoxypropyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 2396465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).