2-methoxy-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-2-phenylacetamide

C21H17N3O3S2 — CID 161033392

IUPAC2-methoxy-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-2-phenylacetamide
SMILESCOC(C(=O)Nc1nc2ccc(CC(=O)c3cscn3)cc2s1)c1ccccc1
InChIInChI=1S/C21H17N3O3S2/c1-27-19(14-5-3-2-4-6-14)20(26)24-21-23-15-8-7-13(10-18(15)29-21)9-17(25)16-11-28-12-22-16/h2-8,10-12,19H,9H2,1H3,(H,23,24,26)
InChIKeyTZXRSJIQWAQUEH-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.50
Rot. Bonds7

About 2-methoxy-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-2-phenylacetamide

2-methoxy-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-2-phenylacetamide (PubChem CID 161033392) has the molecular formula C21H17N3O3S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-methoxy-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-2-phenylacetamide.

Molecular Properties

Compound Name2-methoxy-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-2-phenylacetamide
PubChem CID161033392
Molecular FormulaC21H17N3O3S2
Molecular Weight423.52 g/mol
Exact Mass423.07
IUPAC Name2-methoxy-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-2-phenylacetamide
SMILESCOC(C(=O)Nc1nc2ccc(CC(=O)c3cscn3)cc2s1)c1ccccc1
InChIInChI=1S/C21H17N3O3S2/c1-27-19(14-5-3-2-4-6-14)20(26)24-21-23-15-8-7-13(10-18(15)29-21)9-17(25)16-11-28-12-22-16/h2-8,10-12,19H,9H2,1H3,(H,23,24,26)
InChIKeyTZXRSJIQWAQUEH-UHFFFAOYSA-N
XLogP4.50
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 162217777
2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid
CID 29247596
2-(2-acetamido-1,3-benzothiazol-6-yl)-N-benzylacetamide
CID 46289632
(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylbutanamide
CID 845796
2-[2-[(2-methoxy-2-phenylacetyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 62032289
[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate
CID 2933835
2-[2-(propanoylamino)-1,3-benzothiazol-6-yl]acetic acid
CID 29247510
3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 92719568
N-[2-[2-[3-(trifluoromethyl)phenyl]pentanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
CID 90144222
1-[3-oxo-3-[[6-(1,3-thiazole-4-carbonylamino)-1,3-benzothiazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl]cyclopropane-1-carboxylic acid
CID 90144381
[2-[(2-ethylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid
CID 174619940
benzyl N-[(2S)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 1035829

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-2-phenylacetamide?
The IUPAC name of 2-methoxy-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-2-phenylacetamide (CID 161033392) is 2-methoxy-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-2-phenylacetamide.
What is the SMILES notation for 2-methoxy-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-2-phenylacetamide?
The canonical SMILES for 2-methoxy-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-2-phenylacetamide is COC(C(=O)Nc1nc2ccc(CC(=O)c3cscn3)cc2s1)c1ccccc1.
What is the InChIKey of 2-methoxy-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-2-phenylacetamide?
The InChIKey is TZXRSJIQWAQUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S2/c1-27-19(14-5-3-2-4-6-14)20(26)24-21-23-15-8-7-13(10-18(15)29-21)9-17(25)16-11-28-12-22-16/h2-8,10-12,19H,9H2,1H3,(H,23,24,26).
What are the key properties of 2-methoxy-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-2-phenylacetamide?
2-methoxy-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-2-phenylacetamide has a molecular weight of 423.52 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 161033392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).