N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine

C14H15ClN2O2S — CID 2214994

IUPACN-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine
SMILESC=CCOc1c(Cl)cc(CNc2nccs2)cc1OC
InChIInChI=1S/C14H15ClN2O2S/c1-3-5-19-13-11(15)7-10(8-12(13)18-2)9-17-14-16-4-6-20-14/h3-4,6-8H,1,5,9H2,2H3,(H,16,17)
InChIKeyHCQPOBIKVVGFPJ-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.98
Rot. Bonds7

About N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine

N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine (PubChem CID 2214994) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine
PubChem CID2214994
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC NameN-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine
SMILESC=CCOc1c(Cl)cc(CNc2nccs2)cc1OC
InChIInChI=1S/C14H15ClN2O2S/c1-3-5-19-13-11(15)7-10(8-12(13)18-2)9-17-14-16-4-6-20-14/h3-4,6-8H,1,5,9H2,2H3,(H,16,17)
InChIKeyHCQPOBIKVVGFPJ-UHFFFAOYSA-N
XLogP3.98
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3,4-Dimethoxy-benzyl)-thiazol-2-yl-amine
CID 592210
N-[(3-ethoxy-2-prop-2-enoxyphenyl)methyl]-2-thiazolamine
CID 2214016
(4-Allyloxy-3-ethoxy-benzyl)-thiazol-2-yl-amine
CID 2214185
(4-Allyloxy-3-methoxy-benzyl)-thiazol-2-yl-amine
CID 2215630
N-[[3-chloro-5-methoxy-4-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]-2H-tetrazol-5-amine
CID 122194056
N-{4-[(2-chloro-4-fluorobenzyl)oxy]benzyl}-1,3-thiazol-2-amine
CID 44615790
N-[2-[3-chloro-4-(2-fluoroethoxy)phenyl]ethyl]-1,3-thiazol-2-amine
CID 71511120
(E)-3-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 8283051
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazol-2-amine
CID 19644553
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,3-thiazol-2-amine
CID 49932209
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,3-thiazol-2-amine
CID 49932289
N-[[2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,3-thiazol-2-amine
CID 49933591

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine (CID 2214994) is N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine is C=CCOc1c(Cl)cc(CNc2nccs2)cc1OC.
What is the InChIKey of N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine?
The InChIKey is HCQPOBIKVVGFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-3-5-19-13-11(15)7-10(8-12(13)18-2)9-17-14-16-4-6-20-14/h3-4,6-8H,1,5,9H2,2H3,(H,16,17).
What are the key properties of N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine?
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine has a molecular weight of 310.81 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 2214994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).