2-(2-amino-2-oxoethyl)sulfanyl-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]benzamide

C23H19N3O2S2 — CID 30158230

IUPAC2-(2-amino-2-oxoethyl)sulfanyl-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]benzamide
SMILESNC(=O)CSc1ccccc1C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C23H19N3O2S2/c24-21(27)14-29-19-7-3-1-5-17(19)23(28)25-16-11-9-15(10-12-16)13-22-26-18-6-2-4-8-20(18)30-22/h1-12H,13-14H2,(H2,24,27)(H,25,28)
InChIKeyIKXLIJHBTBWSKD-UHFFFAOYSA-N
MW433.56 g/mol
LogP4.72
Rot. Bonds7

About 2-(2-amino-2-oxoethyl)sulfanyl-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]benzamide

2-(2-amino-2-oxoethyl)sulfanyl-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]benzamide (PubChem CID 30158230) has the molecular formula C23H19N3O2S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-(2-amino-2-oxoethyl)sulfanyl-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-(2-amino-2-oxoethyl)sulfanyl-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]benzamide
PubChem CID30158230
Molecular FormulaC23H19N3O2S2
Molecular Weight433.56 g/mol
Exact Mass433.09
IUPAC Name2-(2-amino-2-oxoethyl)sulfanyl-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]benzamide
SMILESNC(=O)CSc1ccccc1C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C23H19N3O2S2/c24-21(27)14-29-19-7-3-1-5-17(19)23(28)25-16-11-9-15(10-12-16)13-22-26-18-6-2-4-8-20(18)30-22/h1-12H,13-14H2,(H2,24,27)(H,25,28)
InChIKeyIKXLIJHBTBWSKD-UHFFFAOYSA-N
XLogP4.72
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide
CID 154850929
2-(2-amino-2-oxoethyl)sulfanyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)benzamide
CID 55432876
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methylthiophene-2-carboxamide
CID 42116254
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide
CID 54858442
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-chlorobenzamide
CID 54857994
4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide
CID 120587004
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-cyanobenzamide
CID 8699402
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 54859148
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 112770529
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethoxybenzamide
CID 8699405
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(carbamoylamino)pentanamide
CID 36556620

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-oxoethyl)sulfanyl-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]benzamide?
The IUPAC name of 2-(2-amino-2-oxoethyl)sulfanyl-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]benzamide (CID 30158230) is 2-(2-amino-2-oxoethyl)sulfanyl-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]benzamide.
What is the SMILES notation for 2-(2-amino-2-oxoethyl)sulfanyl-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]benzamide?
The canonical SMILES for 2-(2-amino-2-oxoethyl)sulfanyl-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]benzamide is NC(=O)CSc1ccccc1C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-(2-amino-2-oxoethyl)sulfanyl-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]benzamide?
The InChIKey is IKXLIJHBTBWSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S2/c24-21(27)14-29-19-7-3-1-5-17(19)23(28)25-16-11-9-15(10-12-16)13-22-26-18-6-2-4-8-20(18)30-22/h1-12H,13-14H2,(H2,24,27)(H,25,28).
What are the key properties of 2-(2-amino-2-oxoethyl)sulfanyl-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]benzamide?
2-(2-amino-2-oxoethyl)sulfanyl-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]benzamide has a molecular weight of 433.56 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-oxoethyl)sulfanyl-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 30158230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).