N-(2-tert-butyl-4-prop-2-enyl-1,2-thiazol-5-ylidene)-5-chloro-2-methoxybenzamide

C18H21ClN2O2S — CID 25173567

IUPACN-(2-tert-butyl-4-prop-2-enyl-1,2-thiazol-5-ylidene)-5-chloro-2-methoxybenzamide
SMILESC=CCc1cn(C(C)(C)C)s/c1=N/C(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C18H21ClN2O2S/c1-6-7-12-11-21(18(2,3)4)24-17(12)20-16(22)14-10-13(19)8-9-15(14)23-5/h6,8-11H,1,7H2,2-5H3/b20-17+
InChIKeyAOOTZWVSBHFENY-LVZFUZTISA-N
MW364.90 g/mol
LogP4.44
Rot. Bonds4

About N-(2-tert-butyl-4-prop-2-enyl-1,2-thiazol-5-ylidene)-5-chloro-2-methoxybenzamide

N-(2-tert-butyl-4-prop-2-enyl-1,2-thiazol-5-ylidene)-5-chloro-2-methoxybenzamide (PubChem CID 25173567) has the molecular formula C18H21ClN2O2S and a molecular weight of 364.90 g/mol. Its IUPAC name is N-(2-tert-butyl-4-prop-2-enyl-1,2-thiazol-5-ylidene)-5-chloro-2-methoxybenzamide.

Molecular Properties

Compound NameN-(2-tert-butyl-4-prop-2-enyl-1,2-thiazol-5-ylidene)-5-chloro-2-methoxybenzamide
PubChem CID25173567
Molecular FormulaC18H21ClN2O2S
Molecular Weight364.90 g/mol
Exact Mass364.10
IUPAC NameN-(2-tert-butyl-4-prop-2-enyl-1,2-thiazol-5-ylidene)-5-chloro-2-methoxybenzamide
SMILESC=CCc1cn(C(C)(C)C)s/c1=N/C(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C18H21ClN2O2S/c1-6-7-12-11-21(18(2,3)4)24-17(12)20-16(22)14-10-13(19)8-9-15(14)23-5/h6,8-11H,1,7H2,2-5H3/b20-17+
InChIKeyAOOTZWVSBHFENY-LVZFUZTISA-N
XLogP4.44
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-tert-butyl-4-(methoxymethyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide
CID 25173807
N-[2-tert-butyl-4-(2-hydroxyethyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide
CID 25173571
N-[2-tert-butyl-4-(2,2,2-trifluoroethoxymethyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide
CID 25173174
N-[2-tert-butyl-4-(3-cyanopropyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide
CID 25173809
N-[2-tert-butyl-4-[1-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide
CID 67316319
N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-chloro-2-fluorobenzamide
CID 25174034
N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-cyano-2-methoxybenzamide
CID 25173804
N-[4-butyl-2-(1-methylcyclobutyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide
CID 25173566
N-[5-tert-butyl-3-(2,2-dimethylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 66851667
tert-butyl N-[2-tert-butyl-5-(5-chloro-2-methoxybenzoyl)imino-3-methyl-1,2-thiazol-4-yl]carbamate
CID 90747988
1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 62789919
N-[5-acetyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 68623405

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-4-prop-2-enyl-1,2-thiazol-5-ylidene)-5-chloro-2-methoxybenzamide?
The IUPAC name of N-(2-tert-butyl-4-prop-2-enyl-1,2-thiazol-5-ylidene)-5-chloro-2-methoxybenzamide (CID 25173567) is N-(2-tert-butyl-4-prop-2-enyl-1,2-thiazol-5-ylidene)-5-chloro-2-methoxybenzamide.
What is the SMILES notation for N-(2-tert-butyl-4-prop-2-enyl-1,2-thiazol-5-ylidene)-5-chloro-2-methoxybenzamide?
The canonical SMILES for N-(2-tert-butyl-4-prop-2-enyl-1,2-thiazol-5-ylidene)-5-chloro-2-methoxybenzamide is C=CCc1cn(C(C)(C)C)s/c1=N/C(=O)c1cc(Cl)ccc1OC.
What is the InChIKey of N-(2-tert-butyl-4-prop-2-enyl-1,2-thiazol-5-ylidene)-5-chloro-2-methoxybenzamide?
The InChIKey is AOOTZWVSBHFENY-LVZFUZTISA-N. The full InChI is InChI=1S/C18H21ClN2O2S/c1-6-7-12-11-21(18(2,3)4)24-17(12)20-16(22)14-10-13(19)8-9-15(14)23-5/h6,8-11H,1,7H2,2-5H3/b20-17+.
What are the key properties of N-(2-tert-butyl-4-prop-2-enyl-1,2-thiazol-5-ylidene)-5-chloro-2-methoxybenzamide?
N-(2-tert-butyl-4-prop-2-enyl-1,2-thiazol-5-ylidene)-5-chloro-2-methoxybenzamide has a molecular weight of 364.90 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-4-prop-2-enyl-1,2-thiazol-5-ylidene)-5-chloro-2-methoxybenzamide is sourced from PubChem (CID 25173567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).