N'-[4-[[5-chloro-4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

C18H21Cl2N3OS — CID 58214373

IUPACN'-[4-[[5-chloro-4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2nc(C3(Cl)CC3)c(Cl)s2)cc1C
InChIInChI=1S/C18H21Cl2N3OS/c1-5-23(4)10-21-13-8-12(3)14(9-11(13)2)24-17-22-15(16(19)25-17)18(20)6-7-18/h8-10H,5-7H2,1-4H3/b21-10+
InChIKeyFAQJFHGBPOLJJO-UFFVCSGVSA-N
MW398.36 g/mol
LogP6.05
Rot. Bonds6

About N'-[4-[[5-chloro-4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-[[5-chloro-4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 58214373) has the molecular formula C18H21Cl2N3OS and a molecular weight of 398.36 g/mol. Its IUPAC name is N'-[4-[[5-chloro-4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[[5-chloro-4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID58214373
Molecular FormulaC18H21Cl2N3OS
Molecular Weight398.36 g/mol
Exact Mass397.08
IUPAC NameN'-[4-[[5-chloro-4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2nc(C3(Cl)CC3)c(Cl)s2)cc1C
InChIInChI=1S/C18H21Cl2N3OS/c1-5-23(4)10-21-13-8-12(3)14(9-11(13)2)24-17-22-15(16(19)25-17)18(20)6-7-18/h8-10H,5-7H2,1-4H3/b21-10+
InChIKeyFAQJFHGBPOLJJO-UFFVCSGVSA-N
XLogP6.05
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.36
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[[5-chloro-4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[[5-chloro-4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 58214373) is N'-[4-[[5-chloro-4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-[[5-chloro-4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[[5-chloro-4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2nc(C3(Cl)CC3)c(Cl)s2)cc1C.
What is the InChIKey of N'-[4-[[5-chloro-4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is FAQJFHGBPOLJJO-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H21Cl2N3OS/c1-5-23(4)10-21-13-8-12(3)14(9-11(13)2)24-17-22-15(16(19)25-17)18(20)6-7-18/h8-10H,5-7H2,1-4H3/b21-10+.
What are the key properties of N'-[4-[[5-chloro-4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[[5-chloro-4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 398.36 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[5-chloro-4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 58214373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).