N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide

C22H18FN3O3S2 — CID 24586248

IUPACN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide
SMILESO=C(CSCC(=O)Nc1ccc(F)cc1)NCc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C22H18FN3O3S2/c23-14-5-7-15(8-6-14)25-21(28)13-30-12-20(27)24-11-16-9-10-18(29-16)22-26-17-3-1-2-4-19(17)31-22/h1-10H,11-13H2,(H,24,27)(H,25,28)
InChIKeyZEDCBTUXUZBCSW-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.68
Rot. Bonds8

About N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide

N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide (PubChem CID 24586248) has the molecular formula C22H18FN3O3S2 and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide
PubChem CID24586248
Molecular FormulaC22H18FN3O3S2
Molecular Weight455.54 g/mol
Exact Mass455.08
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide
SMILESO=C(CSCC(=O)Nc1ccc(F)cc1)NCc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C22H18FN3O3S2/c23-14-5-7-15(8-6-14)25-21(28)13-30-12-20(27)24-11-16-9-10-18(29-16)22-26-17-3-1-2-4-19(17)31-22/h1-10H,11-13H2,(H,24,27)(H,25,28)
InChIKeyZEDCBTUXUZBCSW-UHFFFAOYSA-N
XLogP4.68
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(3-fluorophenyl)acetamide
CID 24586235
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]acetamide
CID 46456159
2,2,2-trifluoroethyl N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]carbamate
CID 78905322
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 55686121
4-amino-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]pentanamide
CID 120559538
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(cyclopropanecarbonylamino)benzamide
CID 24586252
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 46464153
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 2621082
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 24586287
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46455684
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 55485370
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(4-oxocinnolin-1-yl)propanamide
CID 52545504

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide (CID 24586248) is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide is O=C(CSCC(=O)Nc1ccc(F)cc1)NCc1ccc(-c2nc3ccccc3s2)o1.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide?
The InChIKey is ZEDCBTUXUZBCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S2/c23-14-5-7-15(8-6-14)25-21(28)13-30-12-20(27)24-11-16-9-10-18(29-16)22-26-17-3-1-2-4-19(17)31-22/h1-10H,11-13H2,(H,24,27)(H,25,28).
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide?
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide has a molecular weight of 455.54 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 24586248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).