3-[[1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanyl-N-ethylbenzamide

C25H25N5OS2 — CID 168913624

IUPAC3-[[1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanyl-N-ethylbenzamide
SMILES[H]/N=C(\N)c1cccc(CC(NSc2cccc(C(=O)NCC)c2)c2nc3ccccc3s2)c1
InChIInChI=1S/C25H25N5OS2/c1-2-28-24(31)18-9-6-10-19(15-18)33-30-21(14-16-7-5-8-17(13-16)23(26)27)25-29-20-11-3-4-12-22(20)32-25/h3-13,15,21,30H,2,14H2,1H3,(H3,26,27)(H,28,31)
InChIKeyFAKMABIFHXNTCA-UHFFFAOYSA-N
MW475.64 g/mol
LogP4.91
Rot. Bonds9

About 3-[[1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanyl-N-ethylbenzamide

3-[[1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanyl-N-ethylbenzamide (PubChem CID 168913624) has the molecular formula C25H25N5OS2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 3-[[1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanyl-N-ethylbenzamide.

Molecular Properties

Compound Name3-[[1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanyl-N-ethylbenzamide
PubChem CID168913624
Molecular FormulaC25H25N5OS2
Molecular Weight475.64 g/mol
Exact Mass475.15
IUPAC Name3-[[1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanyl-N-ethylbenzamide
SMILES[H]/N=C(\N)c1cccc(CC(NSc2cccc(C(=O)NCC)c2)c2nc3ccccc3s2)c1
InChIInChI=1S/C25H25N5OS2/c1-2-28-24(31)18-9-6-10-19(15-18)33-30-21(14-16-7-5-8-17(13-16)23(26)27)25-29-20-11-3-4-12-22(20)32-25/h3-13,15,21,30H,2,14H2,1H3,(H3,26,27)(H,28,31)
InChIKeyFAKMABIFHXNTCA-UHFFFAOYSA-N
XLogP4.91
TPSA103.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-N-[3-[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanylphenyl]-2-hydrazinylidene-3-methyliminopropanamide
CID 168913539
N-[3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylphenyl]benzamide
CID 168913357
3-[2-[6-[3-(1H-imidazol-2-yl)propoxy]-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide;2-methylpropane
CID 168913554
3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline;ethane
CID 168913396
1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-phenylsulfanylethanamine
CID 168913340
N-[3-[[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-3-morpholin-4-ylpropanamide
CID 168913307
3-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]-N-ethylbenzamide
CID 76868037
3-[2-(6-butoxy-1,3-benzothiazol-2-yl)-2-phenylethyl]benzenecarboximidamide;formamide;thiohydroxylamine
CID 168913161
3-[[1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline
CID 168913677
tert-butyl N-[3-[[2-[2-(3-carbamimidoylphenyl)-1-[(cyclopropylidene-oxo-phenyl-λ6-sulfanyl)amino]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate
CID 168913436
1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide
CID 141010603
N-(2-aminoethyl)-3-[[[2-(3-carbamimidoylphenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]benzamide;propane
CID 168913526

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanyl-N-ethylbenzamide?
The IUPAC name of 3-[[1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanyl-N-ethylbenzamide (CID 168913624) is 3-[[1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanyl-N-ethylbenzamide.
What is the SMILES notation for 3-[[1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanyl-N-ethylbenzamide?
The canonical SMILES for 3-[[1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanyl-N-ethylbenzamide is [H]/N=C(\N)c1cccc(CC(NSc2cccc(C(=O)NCC)c2)c2nc3ccccc3s2)c1.
What is the InChIKey of 3-[[1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanyl-N-ethylbenzamide?
The InChIKey is FAKMABIFHXNTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS2/c1-2-28-24(31)18-9-6-10-19(15-18)33-30-21(14-16-7-5-8-17(13-16)23(26)27)25-29-20-11-3-4-12-22(20)32-25/h3-13,15,21,30H,2,14H2,1H3,(H3,26,27)(H,28,31).
What are the key properties of 3-[[1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanyl-N-ethylbenzamide?
3-[[1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanyl-N-ethylbenzamide has a molecular weight of 475.64 g/mol, XLogP of 4.91, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanyl-N-ethylbenzamide is sourced from PubChem (CID 168913624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).