N-[3-cyano-4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]phenyl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide

C29H25N5O4S4 — CID 17324739

IUPACN-[3-cyano-4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]phenyl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESCCOc1ccc2nc(SCC(=O)Nc3ccc(NC(=O)CSc4nc5ccc(OCC)cc5s4)c(C#N)c3)sc2c1
InChIInChI=1S/C29H25N5O4S4/c1-3-37-19-6-9-22-24(12-19)41-28(33-22)39-15-26(35)31-18-5-8-21(17(11-18)14-30)32-27(36)16-40-29-34-23-10-7-20(38-4-2)13-25(23)42-29/h5-13H,3-4,15-16H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyGVSIKTCMFFYKOF-UHFFFAOYSA-N
MW635.82 g/mol
LogP7.04
Rot. Bonds12

About N-[3-cyano-4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]phenyl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide

N-[3-cyano-4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]phenyl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide (PubChem CID 17324739) has the molecular formula C29H25N5O4S4 and a molecular weight of 635.82 g/mol. Its IUPAC name is N-[3-cyano-4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]phenyl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]phenyl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
PubChem CID17324739
Molecular FormulaC29H25N5O4S4
Molecular Weight635.82 g/mol
Exact Mass635.08
IUPAC NameN-[3-cyano-4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]phenyl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESCCOc1ccc2nc(SCC(=O)Nc3ccc(NC(=O)CSc4nc5ccc(OCC)cc5s4)c(C#N)c3)sc2c1
InChIInChI=1S/C29H25N5O4S4/c1-3-37-19-6-9-22-24(12-19)41-28(33-22)39-15-26(35)31-18-5-8-21(17(11-18)14-30)32-27(36)16-40-29-34-23-10-7-20(38-4-2)13-25(23)42-29/h5-13H,3-4,15-16H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyGVSIKTCMFFYKOF-UHFFFAOYSA-N
XLogP7.04
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500635.82
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[3-cyano-4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]phenyl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide with MolForge

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Related Compounds

4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 1321404
N-(4-chlorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 3657089
N-(3-chloro-4-fluorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 1379221
N-(3,5-dimethoxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23847341
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 4069316
N-(2-benzoyl-4-chlorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 2390842
N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide
CID 46264125
2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 4880785
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2417617
N-[2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide
CID 23774982
2-(4-ethoxyphenyl)sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 9428028
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N'-[4-[4-[2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]hydrazinyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]acetohydrazide
CID 17325085

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]phenyl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[3-cyano-4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]phenyl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide (CID 17324739) is N-[3-cyano-4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]phenyl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[3-cyano-4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]phenyl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[3-cyano-4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]phenyl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide is CCOc1ccc2nc(SCC(=O)Nc3ccc(NC(=O)CSc4nc5ccc(OCC)cc5s4)c(C#N)c3)sc2c1.
What is the InChIKey of N-[3-cyano-4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]phenyl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The InChIKey is GVSIKTCMFFYKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O4S4/c1-3-37-19-6-9-22-24(12-19)41-28(33-22)39-15-26(35)31-18-5-8-21(17(11-18)14-30)32-27(36)16-40-29-34-23-10-7-20(38-4-2)13-25(23)42-29/h5-13H,3-4,15-16H2,1-2H3,(H,31,35)(H,32,36).
What are the key properties of N-[3-cyano-4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]phenyl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
N-[3-cyano-4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]phenyl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide has a molecular weight of 635.82 g/mol, XLogP of 7.04, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]phenyl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 17324739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).