methyl N-[1-[[1-[2-(2,3-dihydrothiophen-5-yl)-1,3-thiazol-4-yl]-2-[4-[(hydroxy-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C27H30N4O5S3 — CID 145016228

About methyl N-[1-[[1-[2-(2,3-dihydrothiophen-5-yl)-1,3-thiazol-4-yl]-2-[4-[(hydroxy-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

methyl N-[1-[[1-[2-(2,3-dihydrothiophen-5-yl)-1,3-thiazol-4-yl]-2-[4-[(hydroxy-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 145016228) has the molecular formula C27H30N4O5S3 and a molecular weight of 586.76 g/mol. Its IUPAC name is methyl N-[1-[[1-[2-(2,3-dihydrothiophen-5-yl)-1,3-thiazol-4-yl]-2-[4-[(hydroxy-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[1-[2-(2,3-dihydrothiophen-5-yl)-1,3-thiazol-4-yl]-2-[4-[(hydroxy-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 145016228
• Molecular Formula: C27H30N4O5S3
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.14
• IUPAC Name: methyl N-[1-[[1-[2-(2,3-dihydrothiophen-5-yl)-1,3-thiazol-4-yl]-2-[4-[(hydroxy-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: C=S(=O)(O)Nc1ccc(CC(NC(=O)C(Cc2ccccc2)NC(=O)OC)c2csc(C3=CCCS3)n2)cc1
• InChI: InChI=1S/C27H30N4O5S3/c1-36-27(33)30-22(16-18-7-4-3-5-8-18)25(32)28-21(23-17-38-26(29-23)24-9-6-14-37-24)15-19-10-12-20(13-11-19)31-39(2,34)35/h3-5,7-13,17,21-22H,2,6,14-16H2,1H3,(H,28,32)(H,30,33)(H2,31,34,35)
• InChIKey: BBZVAHQKNGSGHX-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 129.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[1-[2-(2,3-dihydrothiophen-5-yl)-1,3-thiazol-4-yl]-2-[4-[(hydroxy-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[1-[2-(2,3-dihydrothiophen-5-yl)-1,3-thiazol-4-yl]-2-[4-[(hydroxy-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 145016228) is methyl N-[1-[[1-[2-(2,3-dihydrothiophen-5-yl)-1,3-thiazol-4-yl]-2-[4-[(hydroxy-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[1-[2-(2,3-dihydrothiophen-5-yl)-1,3-thiazol-4-yl]-2-[4-[(hydroxy-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[1-[2-(2,3-dihydrothiophen-5-yl)-1,3-thiazol-4-yl]-2-[4-[(hydroxy-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is C=S(=O)(O)Nc1ccc(CC(NC(=O)C(Cc2ccccc2)NC(=O)OC)c2csc(C3=CCCS3)n2)cc1.

What is the InChIKey of methyl N-[1-[[1-[2-(2,3-dihydrothiophen-5-yl)-1,3-thiazol-4-yl]-2-[4-[(hydroxy-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is BBZVAHQKNGSGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S3/c1-36-27(33)30-22(16-18-7-4-3-5-8-18)25(32)28-21(23-17-38-26(29-23)24-9-6-14-37-24)15-19-10-12-20(13-11-19)31-39(2,34)35/h3-5,7-13,17,21-22H,2,6,14-16H2,1H3,(H,28,32)(H,30,33)(H2,31,34,35).

What are the key properties of methyl N-[1-[[1-[2-(2,3-dihydrothiophen-5-yl)-1,3-thiazol-4-yl]-2-[4-[(hydroxy-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

methyl N-[1-[[1-[2-(2,3-dihydrothiophen-5-yl)-1,3-thiazol-4-yl]-2-[4-[(hydroxy-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 586.76 g/mol, XLogP of 4.50, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[1-[2-(2,3-dihydrothiophen-5-yl)-1,3-thiazol-4-yl]-2-[4-[(hydroxy-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 145016228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).