2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-chloro-3,5-dimethoxyphenyl)acetamide

C17H21ClN2O3S2 — CID 3331499

IUPAC2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-chloro-3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nc(C(C)(C)C)cs2)c(Cl)c(OC)c1
InChIInChI=1S/C17H21ClN2O3S2/c1-17(2,3)13-8-24-16(20-13)25-9-14(21)19-11-6-10(22-4)7-12(23-5)15(11)18/h6-8H,9H2,1-5H3,(H,19,21)
InChIKeyLOGLYRIPIPSSII-UHFFFAOYSA-N
MW400.95 g/mol
LogP4.84
Rot. Bonds6

About 2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-chloro-3,5-dimethoxyphenyl)acetamide

2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-chloro-3,5-dimethoxyphenyl)acetamide (PubChem CID 3331499) has the molecular formula C17H21ClN2O3S2 and a molecular weight of 400.95 g/mol. Its IUPAC name is 2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-chloro-3,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-chloro-3,5-dimethoxyphenyl)acetamide
PubChem CID3331499
Molecular FormulaC17H21ClN2O3S2
Molecular Weight400.95 g/mol
Exact Mass400.07
IUPAC Name2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-chloro-3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nc(C(C)(C)C)cs2)c(Cl)c(OC)c1
InChIInChI=1S/C17H21ClN2O3S2/c1-17(2,3)13-8-24-16(20-13)25-9-14(21)19-11-6-10(22-4)7-12(23-5)15(11)18/h6-8H,9H2,1-5H3,(H,19,21)
InChIKeyLOGLYRIPIPSSII-UHFFFAOYSA-N
XLogP4.84
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 3347675
dimethyl 2-[[2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 5137695
2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 4602168
ethyl 2-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 4788075
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 2532628
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3515745
N-(2,5-dimethoxyphenyl)-2-[2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899630
2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 30486261
N-(2-methoxy-4-methylphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899510
2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 43981281
N-(3,5-dichlorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 2532912
N-(2,5-dimethoxyphenyl)-2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16899746

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-chloro-3,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-chloro-3,5-dimethoxyphenyl)acetamide (CID 3331499) is 2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-chloro-3,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-chloro-3,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-chloro-3,5-dimethoxyphenyl)acetamide is COc1cc(NC(=O)CSc2nc(C(C)(C)C)cs2)c(Cl)c(OC)c1.
What is the InChIKey of 2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-chloro-3,5-dimethoxyphenyl)acetamide?
The InChIKey is LOGLYRIPIPSSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3S2/c1-17(2,3)13-8-24-16(20-13)25-9-14(21)19-11-6-10(22-4)7-12(23-5)15(11)18/h6-8H,9H2,1-5H3,(H,19,21).
What are the key properties of 2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-chloro-3,5-dimethoxyphenyl)acetamide?
2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-chloro-3,5-dimethoxyphenyl)acetamide has a molecular weight of 400.95 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-chloro-3,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 3331499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).