2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide

C21H20N4O2S2 — CID 31505687

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
SMILESCOc1cccc([C@H](NC(=O)CSc2nc3ccccc3s2)c2nccn2C)c1
InChIInChI=1S/C21H20N4O2S2/c1-25-11-10-22-20(25)19(14-6-5-7-15(12-14)27-2)24-18(26)13-28-21-23-16-8-3-4-9-17(16)29-21/h3-12,19H,13H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyXGOMKIRCVXINQP-IBGZPJMESA-N
MW424.55 g/mol
LogP4.04
Rot. Bonds7

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide (PubChem CID 31505687) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
PubChem CID31505687
Molecular FormulaC21H20N4O2S2
Molecular Weight424.55 g/mol
Exact Mass424.10
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
SMILESCOc1cccc([C@H](NC(=O)CSc2nc3ccccc3s2)c2nccn2C)c1
InChIInChI=1S/C21H20N4O2S2/c1-25-11-10-22-20(25)19(14-6-5-7-15(12-14)27-2)24-18(26)13-28-21-23-16-8-3-4-9-17(16)29-21/h3-12,19H,13H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyXGOMKIRCVXINQP-IBGZPJMESA-N
XLogP4.04
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide with MolForge

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Related Compounds

N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-phenylacetamide
CID 40720270
N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-phenylphenyl)acetamide
CID 25350189
3-(4-methoxyphenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51269269
2-(2-chlorophenoxy)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 40795395
3-indol-1-yl-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51334347
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 51727048
2-(4-cyanoanilino)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 47079560
1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1R)-1-phenylethyl]urea
CID 36515652
1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1S)-1-phenylethyl]urea
CID 36515644
3-(4-fluorophenyl)sulfanyl-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51269278
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 46528259
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 136530810

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide (CID 31505687) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide is COc1cccc([C@H](NC(=O)CSc2nc3ccccc3s2)c2nccn2C)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide?
The InChIKey is XGOMKIRCVXINQP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-25-11-10-22-20(25)19(14-6-5-7-15(12-14)27-2)24-18(26)13-28-21-23-16-8-3-4-9-17(16)29-21/h3-12,19H,13H2,1-2H3,(H,24,26)/t19-/m0/s1.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide has a molecular weight of 424.55 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide is sourced from PubChem (CID 31505687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).