N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide

C21H17N3O2S3 — CID 3971135

IUPACN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(-c2csc(NC(=O)CSc3nc(-c4ccccc4)cs3)n2)cc1
InChIInChI=1S/C21H17N3O2S3/c1-26-16-9-7-15(8-10-16)17-11-27-20(22-17)24-19(25)13-29-21-23-18(12-28-21)14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,22,24,25)
InChIKeyYFPJIMFRWPGXKU-UHFFFAOYSA-N
MW439.59 g/mol
LogP5.67
Rot. Bonds7

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

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide (PubChem CID 3971135) has the molecular formula C21H17N3O2S3 and a molecular weight of 439.59 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
PubChem CID3971135
Molecular FormulaC21H17N3O2S3
Molecular Weight439.59 g/mol
Exact Mass439.05
IUPAC NameN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(-c2csc(NC(=O)CSc3nc(-c4ccccc4)cs3)n2)cc1
InChIInChI=1S/C21H17N3O2S3/c1-26-16-9-7-15(8-10-16)17-11-27-20(22-17)24-19(25)13-29-21-23-18(12-28-21)14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,22,24,25)
InChIKeyYFPJIMFRWPGXKU-UHFFFAOYSA-N
XLogP5.67
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.59
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide (CID 3971135) is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide is COc1ccc(-c2csc(NC(=O)CSc3nc(-c4ccccc4)cs3)n2)cc1.
What is the InChIKey of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The InChIKey is YFPJIMFRWPGXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S3/c1-26-16-9-7-15(8-10-16)17-11-27-20(22-17)24-19(25)13-29-21-23-18(12-28-21)14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,22,24,25).
What are the key properties of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide has a molecular weight of 439.59 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3971135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).