N-[5-tert-butyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-dichloro-5-fluorobenzamide

C18H21Cl2FN2O2S — CID 59865846

IUPACN-[5-tert-butyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-dichloro-5-fluorobenzamide
SMILESCOCCn1c(C)c(C(C)(C)C)s/c1=N/C(=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C18H21Cl2FN2O2S/c1-10-15(18(2,3)4)26-17(23(10)6-7-25-5)22-16(24)11-8-14(21)13(20)9-12(11)19/h8-9H,6-7H2,1-5H3/b22-17+
InChIKeyIXVYAJGNYZOSKQ-OQKWZONESA-N
MW419.35 g/mol
LogP4.99
Rot. Bonds4

About N-[5-tert-butyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-dichloro-5-fluorobenzamide

N-[5-tert-butyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-dichloro-5-fluorobenzamide (PubChem CID 59865846) has the molecular formula C18H21Cl2FN2O2S and a molecular weight of 419.35 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-dichloro-5-fluorobenzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-dichloro-5-fluorobenzamide
PubChem CID59865846
Molecular FormulaC18H21Cl2FN2O2S
Molecular Weight419.35 g/mol
Exact Mass418.07
IUPAC NameN-[5-tert-butyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-dichloro-5-fluorobenzamide
SMILESCOCCn1c(C)c(C(C)(C)C)s/c1=N/C(=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C18H21Cl2FN2O2S/c1-10-15(18(2,3)4)26-17(23(10)6-7-25-5)22-16(24)11-8-14(21)13(20)9-12(11)19/h8-9H,6-7H2,1-5H3/b22-17+
InChIKeyIXVYAJGNYZOSKQ-OQKWZONESA-N
XLogP4.99
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-tert-butyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,3-dichlorobenzamide
CID 68623803
N-[5-tert-butyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-ethoxybenzamide
CID 68623178
N-(5-tert-butyl-3,4-dimethyl-1,3-thiazol-2-ylidene)-2-chloro-5-fluorobenzamide
CID 59866029
2,5-dichloro-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3330674
2,5-dichloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41048204
2-chloro-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide
CID 43938460
2-chloro-4-fluoro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 43980474
2,4-dichloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 5079939
5-bromo-N-(5-tert-butyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)-2-fluorobenzamide
CID 59866154
2,4-dichloro-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43938634
N-[5-acetyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 68623405
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-fluorobenzamide
CID 3433690

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-dichloro-5-fluorobenzamide?
The IUPAC name of N-[5-tert-butyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-dichloro-5-fluorobenzamide (CID 59865846) is N-[5-tert-butyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-dichloro-5-fluorobenzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-dichloro-5-fluorobenzamide?
The canonical SMILES for N-[5-tert-butyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-dichloro-5-fluorobenzamide is COCCn1c(C)c(C(C)(C)C)s/c1=N/C(=O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[5-tert-butyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-dichloro-5-fluorobenzamide?
The InChIKey is IXVYAJGNYZOSKQ-OQKWZONESA-N. The full InChI is InChI=1S/C18H21Cl2FN2O2S/c1-10-15(18(2,3)4)26-17(23(10)6-7-25-5)22-16(24)11-8-14(21)13(20)9-12(11)19/h8-9H,6-7H2,1-5H3/b22-17+.
What are the key properties of N-[5-tert-butyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-dichloro-5-fluorobenzamide?
N-[5-tert-butyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-dichloro-5-fluorobenzamide has a molecular weight of 419.35 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,4-dichloro-5-fluorobenzamide is sourced from PubChem (CID 59865846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).