(2Z)-2-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-N-(5-chloro-2-methoxyphenyl)acetamide

C21H29ClN2O2S — CID 24955353

IUPAC(2Z)-2-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCCCCN1C(C)=C(C(C)(C)C)S/C1=C\C(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C21H29ClN2O2S/c1-7-8-11-24-14(2)20(21(3,4)5)27-19(24)13-18(25)23-16-12-15(22)9-10-17(16)26-6/h9-10,12-13H,7-8,11H2,1-6H3,(H,23,25)/b19-13-
InChIKeyQBEIINMZRQIZJM-UYRXBGFRSA-N
MW409.00 g/mol
LogP6.26
Rot. Bonds6

About (2Z)-2-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-N-(5-chloro-2-methoxyphenyl)acetamide

(2Z)-2-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-N-(5-chloro-2-methoxyphenyl)acetamide (PubChem CID 24955353) has the molecular formula C21H29ClN2O2S and a molecular weight of 409.00 g/mol. Its IUPAC name is (2Z)-2-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-N-(5-chloro-2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-N-(5-chloro-2-methoxyphenyl)acetamide
PubChem CID24955353
Molecular FormulaC21H29ClN2O2S
Molecular Weight409.00 g/mol
Exact Mass408.16
IUPAC Name(2Z)-2-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCCCCN1C(C)=C(C(C)(C)C)S/C1=C\C(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C21H29ClN2O2S/c1-7-8-11-24-14(2)20(21(3,4)5)27-19(24)13-18(25)23-16-12-15(22)9-10-17(16)26-6/h9-10,12-13H,7-8,11H2,1-6H3,(H,23,25)/b19-13-
InChIKeyQBEIINMZRQIZJM-UYRXBGFRSA-N
XLogP6.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.00
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-butyl-4-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69322444
2-[3-butyl-5-(3-hydroxy-3-methylbut-1-ynyl)-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69322537
2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69323133
3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid
CID 79630107
nonyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate
CID 91722643
6-(butylamino)-N-(5-chloro-2-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109361667
(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[5-chloro-2-(dimethylamino)phenyl]ethanone
CID 24951427
N-(5-chloro-2-methoxyphenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 103705878
N-(5-chloro-2-methoxyphenyl)-1-hexyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54683270
(2E)-2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)-2-fluoroethanone
CID 69321449
N-(5-chloro-2-methoxyphenyl)-3-methoxy-3-methylbutanamide
CID 129040736
N-(5-chloro-2-methoxyphenyl)-2-(4,5-dimethoxy-2-methylanilino)acetamide
CID 9105369

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-N-(5-chloro-2-methoxyphenyl)acetamide?
The IUPAC name of (2Z)-2-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-N-(5-chloro-2-methoxyphenyl)acetamide (CID 24955353) is (2Z)-2-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-N-(5-chloro-2-methoxyphenyl)acetamide.
What is the SMILES notation for (2Z)-2-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-N-(5-chloro-2-methoxyphenyl)acetamide?
The canonical SMILES for (2Z)-2-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-N-(5-chloro-2-methoxyphenyl)acetamide is CCCCN1C(C)=C(C(C)(C)C)S/C1=C\C(=O)Nc1cc(Cl)ccc1OC.
What is the InChIKey of (2Z)-2-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-N-(5-chloro-2-methoxyphenyl)acetamide?
The InChIKey is QBEIINMZRQIZJM-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H29ClN2O2S/c1-7-8-11-24-14(2)20(21(3,4)5)27-19(24)13-18(25)23-16-12-15(22)9-10-17(16)26-6/h9-10,12-13H,7-8,11H2,1-6H3,(H,23,25)/b19-13-.
What are the key properties of (2Z)-2-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-N-(5-chloro-2-methoxyphenyl)acetamide?
(2Z)-2-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-N-(5-chloro-2-methoxyphenyl)acetamide has a molecular weight of 409.00 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-N-(5-chloro-2-methoxyphenyl)acetamide is sourced from PubChem (CID 24955353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).