2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide

C21H18N4OS2 — CID 4851515

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)CSc1nc2ccccc2[nH]1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H18N4OS2/c1-2-12-25(21-24-18(13-28-21)15-8-4-3-5-9-15)19(26)14-27-20-22-16-10-6-7-11-17(16)23-20/h2-11,13H,1,12,14H2,(H,22,23)
InChIKeyCEEGOYUFFCGAEK-UHFFFAOYSA-N
MW406.54 g/mol
LogP5.00
Rot. Bonds7

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide (PubChem CID 4851515) has the molecular formula C21H18N4OS2 and a molecular weight of 406.54 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
PubChem CID4851515
Molecular FormulaC21H18N4OS2
Molecular Weight406.54 g/mol
Exact Mass406.09
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)CSc1nc2ccccc2[nH]1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H18N4OS2/c1-2-12-25(21-24-18(13-28-21)15-8-4-3-5-9-15)19(26)14-27-20-22-16-10-6-7-11-17(16)23-20/h2-11,13H,1,12,14H2,(H,22,23)
InChIKeyCEEGOYUFFCGAEK-UHFFFAOYSA-N
XLogP5.00
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 4828551
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 4828424
N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675968
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 17271438
2-(2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 8840087
2-(4-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 2675972
2-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylacetic acid
CID 17271420
2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 31955898
2-(1-phenylpyrazol-4-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 31842307
4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675971
2-[(2-chlorophenyl)methoxy]-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 55770494
3-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpropanamide
CID 55340540

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide (CID 4851515) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide is C=CCN(C(=O)CSc1nc2ccccc2[nH]1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide?
The InChIKey is CEEGOYUFFCGAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS2/c1-2-12-25(21-24-18(13-28-21)15-8-4-3-5-9-15)19(26)14-27-20-22-16-10-6-7-11-17(16)23-20/h2-11,13H,1,12,14H2,(H,22,23).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide has a molecular weight of 406.54 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide is sourced from PubChem (CID 4851515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).