N-[3-[[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-3-morpholin-4-ylpropanamide

C30H34N6O3S2 — CID 168913307

About N-[3-[[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-3-morpholin-4-ylpropanamide

N-[3-[[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-3-morpholin-4-ylpropanamide (PubChem CID 168913307) has the molecular formula C30H34N6O3S2 and a molecular weight of 590.78 g/mol. Its IUPAC name is N-[3-[[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-3-morpholin-4-ylpropanamide.

Molecular Properties

• Compound Name: N-[3-[[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-3-morpholin-4-ylpropanamide
• PubChem CID: 168913307
• Molecular Formula: C30H34N6O3S2
• Molecular Weight: 590.78 g/mol
• Exact Mass: 590.21
• IUPAC Name: N-[3-[[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-3-morpholin-4-ylpropanamide
• SMILES: [H]/N=C(\N)c1cccc(C[C@H](NS(=C)(=O)c2cccc(NC(=O)CCN3CCOCC3)c2)c2nc3ccccc3s2)c1
• InChI: InChI=1S/C30H34N6O3S2/c1-41(38,24-9-5-8-23(20-24)33-28(37)12-13-36-14-16-39-17-15-36)35-26(19-21-6-4-7-22(18-21)29(31)32)30-34-25-10-2-3-11-27(25)40-30/h2-11,18,20,26H,1,12-17,19H2,(H3,31,32)(H,33,37)(H,35,38)/t26-,41?/m0/s1
• InChIKey: JNGRVKDICLTHBG-ZPMZKTPVSA-N
• XLogP: 3.81
• TPSA: 133.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.78
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-3-morpholin-4-ylpropanamide?

The IUPAC name of 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) is N-[3-[[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-3-morpholin-4-ylpropanamide.

What is the SMILES notation for N-[3-[[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-3-morpholin-4-ylpropanamide?

The canonical SMILES for N-[3-[[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-3-morpholin-4-ylpropanamide is [H]/N=C(\N)c1cccc(C[C@H](NS(=C)(=O)c2cccc(NC(=O)CCN3CCOCC3)c2)c2nc3ccccc3s2)c1.

What is the InChIKey of N-[3-[[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-3-morpholin-4-ylpropanamide?

The InChIKey is JNGRVKDICLTHBG-ZPMZKTPVSA-N. The full InChI is InChI=1S/C30H34N6O3S2/c1-41(38,24-9-5-8-23(20-24)33-28(37)12-13-36-14-16-39-17-15-36)35-26(19-21-6-4-7-22(18-21)29(31)32)30-34-25-10-2-3-11-27(25)40-30/h2-11,18,20,26H,1,12-17,19H2,(H3,31,32)(H,33,37)(H,35,38)/t26-,41?/m0/s1.

What are the key properties of N-[3-[[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-3-morpholin-4-ylpropanamide?

N-[3-[[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-3-morpholin-4-ylpropanamide has a molecular weight of 590.78 g/mol, XLogP of 3.81, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-3-morpholin-4-ylpropanamide is sourced from PubChem (CID 168913307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).