N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-4-decoxybenzamide

C32H37N3O3S2 — CID 5160727

IUPACN-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-4-decoxybenzamide
SMILESCCCCCCCCCCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4)sc3c2)cc1
InChIInChI=1S/C32H37N3O3S2/c1-2-3-4-5-6-7-8-12-21-38-27-18-15-24(16-19-27)31(37)34-26-17-20-28-29(22-26)40-32(35-28)39-23-30(36)33-25-13-10-9-11-14-25/h9-11,13-20,22H,2-8,12,21,23H2,1H3,(H,33,36)(H,34,37)
InChIKeyMXHIPUBMQNYEMD-UHFFFAOYSA-N
MW575.80 g/mol
LogP8.80
Rot. Bonds16

About N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-4-decoxybenzamide

N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-4-decoxybenzamide (PubChem CID 5160727) has the molecular formula C32H37N3O3S2 and a molecular weight of 575.80 g/mol. Its IUPAC name is N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-4-decoxybenzamide.

Molecular Properties

Compound NameN-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-4-decoxybenzamide
PubChem CID5160727
Molecular FormulaC32H37N3O3S2
Molecular Weight575.80 g/mol
Exact Mass575.23
IUPAC NameN-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-4-decoxybenzamide
SMILESCCCCCCCCCCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4)sc3c2)cc1
InChIInChI=1S/C32H37N3O3S2/c1-2-3-4-5-6-7-8-12-21-38-27-18-15-24(16-19-27)31(37)34-26-17-20-28-29(22-26)40-32(35-28)39-23-30(36)33-25-13-10-9-11-14-25/h9-11,13-20,22H,2-8,12,21,23H2,1H3,(H,33,36)(H,34,37)
InChIKeyMXHIPUBMQNYEMD-UHFFFAOYSA-N
XLogP8.80
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.80
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-4-decoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-decoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 124529326
4-decoxy-N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 124529600
N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-4-decoxybenzamide
CID 124529818
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide
CID 3108323
4-methoxy-N-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264159
N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide
CID 46264125
pentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate
CID 39757179
N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide
CID 46264094
4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 1321404
N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1290978
N-[3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]benzamide
CID 54839241
4-nitro-N-[2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23942168

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-4-decoxybenzamide?
The IUPAC name of N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-4-decoxybenzamide (CID 5160727) is N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-4-decoxybenzamide.
What is the SMILES notation for N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-4-decoxybenzamide?
The canonical SMILES for N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-4-decoxybenzamide is CCCCCCCCCCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4)sc3c2)cc1.
What is the InChIKey of N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-4-decoxybenzamide?
The InChIKey is MXHIPUBMQNYEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3S2/c1-2-3-4-5-6-7-8-12-21-38-27-18-15-24(16-19-27)31(37)34-26-17-20-28-29(22-26)40-32(35-28)39-23-30(36)33-25-13-10-9-11-14-25/h9-11,13-20,22H,2-8,12,21,23H2,1H3,(H,33,36)(H,34,37).
What are the key properties of N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-4-decoxybenzamide?
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-4-decoxybenzamide has a molecular weight of 575.80 g/mol, XLogP of 8.80, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-4-decoxybenzamide is sourced from PubChem (CID 5160727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).