N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C20H15FN2O4S2 — CID 46828966

IUPACN-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C20H15FN2O4S2/c21-14-9-7-13(8-10-14)19(16-5-3-11-28-16)22-18(24)12-23-20(25)15-4-1-2-6-17(15)29(23,26)27/h1-11,19H,12H2,(H,22,24)
InChIKeyNIEKWLHXVTXKFC-UHFFFAOYSA-N
MW430.48 g/mol
LogP2.94
Rot. Bonds5

About N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 46828966) has the molecular formula C20H15FN2O4S2 and a molecular weight of 430.48 g/mol. Its IUPAC name is N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID46828966
Molecular FormulaC20H15FN2O4S2
Molecular Weight430.48 g/mol
Exact Mass430.05
IUPAC NameN-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C20H15FN2O4S2/c21-14-9-7-13(8-10-14)19(16-5-3-11-28-16)22-18(24)12-23-20(25)15-4-1-2-6-17(15)29(23,26)27/h1-11,19H,12H2,(H,22,24)
InChIKeyNIEKWLHXVTXKFC-UHFFFAOYSA-N
XLogP2.94
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 9342029
N-(4-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 847960
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 11930023
N-[(1R)-2,2,2-trichloro-1-(4-fluoroanilino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 1192094
N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879286
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 41099176
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 18279784
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 40701171
N-(4-fluorophenyl)-2-[4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30622575
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 55402687
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41099331
2-(7-fluoro-4-oxoquinazolin-3-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 24520776

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 46828966) is N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is O=C(CN1C(=O)c2ccccc2S1(=O)=O)NC(c1ccc(F)cc1)c1cccs1.
What is the InChIKey of N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is NIEKWLHXVTXKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O4S2/c21-14-9-7-13(8-10-14)19(16-5-3-11-28-16)22-18(24)12-23-20(25)15-4-1-2-6-17(15)29(23,26)27/h1-11,19H,12H2,(H,22,24).
What are the key properties of N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 430.48 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 46828966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).