N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide

C21H18FN5O2S3 — CID 3125635

IUPACN-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCn1ccnc1SCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(F)cc3)sc2c1
InChIInChI=1S/C21H18FN5O2S3/c1-27-9-8-23-20(27)30-11-18(28)25-15-6-7-16-17(10-15)32-21(26-16)31-12-19(29)24-14-4-2-13(22)3-5-14/h2-10H,11-12H2,1H3,(H,24,29)(H,25,28)
InChIKeyRBCIWWOYRZLWLG-UHFFFAOYSA-N
MW487.61 g/mol
LogP4.63
Rot. Bonds8

About N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide

N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide (PubChem CID 3125635) has the molecular formula C21H18FN5O2S3 and a molecular weight of 487.61 g/mol. Its IUPAC name is N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
PubChem CID3125635
Molecular FormulaC21H18FN5O2S3
Molecular Weight487.61 g/mol
Exact Mass487.06
IUPAC NameN-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCn1ccnc1SCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(F)cc3)sc2c1
InChIInChI=1S/C21H18FN5O2S3/c1-27-9-8-23-20(27)30-11-18(28)25-15-6-7-16-17(10-15)32-21(26-16)31-12-19(29)24-14-4-2-13(22)3-5-14/h2-10H,11-12H2,1H3,(H,24,29)(H,25,28)
InChIKeyRBCIWWOYRZLWLG-UHFFFAOYSA-N
XLogP4.63
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1-methylimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 23905543
N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 23879177
2-[[6-[(3-chloro-4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 46268732
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
CID 24599696
N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]adamantane-1-carboxamide
CID 46264103
2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 46268724
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(2-fluorophenoxy)acetamide
CID 46264031
N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135122
N-(4-fluorophenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23819752
2-methoxy-N-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23940579
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 683122
N-[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264134

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide (CID 3125635) is N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide is Cn1ccnc1SCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(F)cc3)sc2c1.
What is the InChIKey of N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The InChIKey is RBCIWWOYRZLWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2S3/c1-27-9-8-23-20(27)30-11-18(28)25-15-6-7-16-17(10-15)32-21(26-16)31-12-19(29)24-14-4-2-13(22)3-5-14/h2-10H,11-12H2,1H3,(H,24,29)(H,25,28).
What are the key properties of N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide has a molecular weight of 487.61 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 3125635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).