2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

C20H18N4O2S2 — CID 4174199

IUPAC2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1cccc(-n2ccnc2SCC(=O)Nc2nc3ccc(C)cc3s2)c1
InChIInChI=1S/C20H18N4O2S2/c1-13-6-7-16-17(10-13)28-19(22-16)23-18(25)12-27-20-21-8-9-24(20)14-4-3-5-15(11-14)26-2/h3-11H,12H2,1-2H3,(H,22,23,25)
InChIKeyKUNAQNCVAGXXGQ-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.53
Rot. Bonds6

About 2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 4174199) has the molecular formula C20H18N4O2S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID4174199
Molecular FormulaC20H18N4O2S2
Molecular Weight410.52 g/mol
Exact Mass410.09
IUPAC Name2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1cccc(-n2ccnc2SCC(=O)Nc2nc3ccc(C)cc3s2)c1
InChIInChI=1S/C20H18N4O2S2/c1-13-6-7-16-17(10-13)28-19(22-16)23-18(25)12-27-20-21-8-9-24(20)14-4-3-5-15(11-14)26-2/h3-11H,12H2,1-2H3,(H,22,23,25)
InChIKeyKUNAQNCVAGXXGQ-UHFFFAOYSA-N
XLogP4.53
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 4174199) is 2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is COc1cccc(-n2ccnc2SCC(=O)Nc2nc3ccc(C)cc3s2)c1.
What is the InChIKey of 2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is KUNAQNCVAGXXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S2/c1-13-6-7-16-17(10-13)28-19(22-16)23-18(25)12-27-20-21-8-9-24(20)14-4-3-5-15(11-14)26-2/h3-11H,12H2,1-2H3,(H,22,23,25).
What are the key properties of 2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 410.52 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 4174199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).