(2E)-N-[3-[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanylphenyl]-2-hydrazinylidene-3-methyliminopropanamide

C26H26N8OS2 — CID 168913539

IUPAC(2E)-N-[3-[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanylphenyl]-2-hydrazinylidene-3-methyliminopropanamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NSc2cccc(NC(=O)C(/C=N/C)=N/N)c2)c2nc3ccccc3s2)c1
InChIInChI=1S/C26H26N8OS2/c1-30-15-22(33-29)25(35)31-18-8-5-9-19(14-18)37-34-21(13-16-6-4-7-17(12-16)24(27)28)26-32-20-10-2-3-11-23(20)36-26/h2-12,14-15,21,34H,13,29H2,1H3,(H3,27,28)(H,31,35)/b30-15+,33-22+/t21-/m0/s1
InChIKeyOQDLSLIZZDMHJI-QTNAZZLCSA-N
MW530.68 g/mol
LogP4.11
Rot. Bonds10

About (2E)-N-[3-[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanylphenyl]-2-hydrazinylidene-3-methyliminopropanamide

(2E)-N-[3-[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanylphenyl]-2-hydrazinylidene-3-methyliminopropanamide (PubChem CID 168913539) has the molecular formula C26H26N8OS2 and a molecular weight of 530.68 g/mol. Its IUPAC name is (2E)-N-[3-[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanylphenyl]-2-hydrazinylidene-3-methyliminopropanamide.

Molecular Properties

Compound Name(2E)-N-[3-[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanylphenyl]-2-hydrazinylidene-3-methyliminopropanamide
PubChem CID168913539
Molecular FormulaC26H26N8OS2
Molecular Weight530.68 g/mol
Exact Mass530.17
IUPAC Name(2E)-N-[3-[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanylphenyl]-2-hydrazinylidene-3-methyliminopropanamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NSc2cccc(NC(=O)C(/C=N/C)=N/N)c2)c2nc3ccccc3s2)c1
InChIInChI=1S/C26H26N8OS2/c1-30-15-22(33-29)25(35)31-18-8-5-9-19(14-18)37-34-21(13-16-6-4-7-17(12-16)24(27)28)26-32-20-10-2-3-11-23(20)36-26/h2-12,14-15,21,34H,13,29H2,1H3,(H3,27,28)(H,31,35)/b30-15+,33-22+/t21-/m0/s1
InChIKeyOQDLSLIZZDMHJI-QTNAZZLCSA-N
XLogP4.11
TPSA154.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.68
LogP ≤ 54.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[3-[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanylphenyl]-2-hydrazinylidene-3-methyliminopropanamide?
The IUPAC name of (2E)-N-[3-[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanylphenyl]-2-hydrazinylidene-3-methyliminopropanamide (CID 168913539) is (2E)-N-[3-[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanylphenyl]-2-hydrazinylidene-3-methyliminopropanamide.
What is the SMILES notation for (2E)-N-[3-[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanylphenyl]-2-hydrazinylidene-3-methyliminopropanamide?
The canonical SMILES for (2E)-N-[3-[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanylphenyl]-2-hydrazinylidene-3-methyliminopropanamide is [H]/N=C(\N)c1cccc(C[C@H](NSc2cccc(NC(=O)C(/C=N/C)=N/N)c2)c2nc3ccccc3s2)c1.
What is the InChIKey of (2E)-N-[3-[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanylphenyl]-2-hydrazinylidene-3-methyliminopropanamide?
The InChIKey is OQDLSLIZZDMHJI-QTNAZZLCSA-N. The full InChI is InChI=1S/C26H26N8OS2/c1-30-15-22(33-29)25(35)31-18-8-5-9-19(14-18)37-34-21(13-16-6-4-7-17(12-16)24(27)28)26-32-20-10-2-3-11-23(20)36-26/h2-12,14-15,21,34H,13,29H2,1H3,(H3,27,28)(H,31,35)/b30-15+,33-22+/t21-/m0/s1.
What are the key properties of (2E)-N-[3-[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanylphenyl]-2-hydrazinylidene-3-methyliminopropanamide?
(2E)-N-[3-[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanylphenyl]-2-hydrazinylidene-3-methyliminopropanamide has a molecular weight of 530.68 g/mol, XLogP of 4.11, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[3-[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanylphenyl]-2-hydrazinylidene-3-methyliminopropanamide is sourced from PubChem (CID 168913539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).