N-(4-ethylphenyl)-N-[4-[(3-methoxyphenyl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

C21H22N2O2S2 — CID 35041396

IUPACN-(4-ethylphenyl)-N-[4-[(3-methoxyphenyl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESCCc1ccc(N(C(C)=O)c2nc(CSc3cccc(OC)c3)cs2)cc1
InChIInChI=1S/C21H22N2O2S2/c1-4-16-8-10-18(11-9-16)23(15(2)24)21-22-17(14-27-21)13-26-20-7-5-6-19(12-20)25-3/h5-12,14H,4,13H2,1-3H3
InChIKeyTUDGEZCKFRWKQQ-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.69
Rot. Bonds7

About N-(4-ethylphenyl)-N-[4-[(3-methoxyphenyl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

N-(4-ethylphenyl)-N-[4-[(3-methoxyphenyl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 35041396) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is N-(4-ethylphenyl)-N-[4-[(3-methoxyphenyl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-N-[4-[(3-methoxyphenyl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
PubChem CID35041396
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC NameN-(4-ethylphenyl)-N-[4-[(3-methoxyphenyl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESCCc1ccc(N(C(C)=O)c2nc(CSc3cccc(OC)c3)cs2)cc1
InChIInChI=1S/C21H22N2O2S2/c1-4-16-8-10-18(11-9-16)23(15(2)24)21-22-17(14-27-21)13-26-20-7-5-6-19(12-20)25-3/h5-12,14H,4,13H2,1-3H3
InChIKeyTUDGEZCKFRWKQQ-UHFFFAOYSA-N
XLogP5.69
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-N-[4-[(3-methoxyphenyl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-N-[4-[(3-methoxyphenyl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (CID 35041396) is N-(4-ethylphenyl)-N-[4-[(3-methoxyphenyl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-N-[4-[(3-methoxyphenyl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-N-[4-[(3-methoxyphenyl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is CCc1ccc(N(C(C)=O)c2nc(CSc3cccc(OC)c3)cs2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-N-[4-[(3-methoxyphenyl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is TUDGEZCKFRWKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-4-16-8-10-18(11-9-16)23(15(2)24)21-22-17(14-27-21)13-26-20-7-5-6-19(12-20)25-3/h5-12,14H,4,13H2,1-3H3.
What are the key properties of N-(4-ethylphenyl)-N-[4-[(3-methoxyphenyl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
N-(4-ethylphenyl)-N-[4-[(3-methoxyphenyl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 398.55 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-N-[4-[(3-methoxyphenyl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 35041396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).