methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropanoate

C25H29N5O6S3 — CID 137412031

About methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropanoate

methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropanoate (PubChem CID 137412031) has the molecular formula C25H29N5O6S3 and a molecular weight of 591.74 g/mol. Its IUPAC name is methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropanoate
• PubChem CID: 137412031
• Molecular Formula: C25H29N5O6S3
• Molecular Weight: 591.74 g/mol
• Exact Mass: 591.13
• IUPAC Name: methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropanoate
• SMILES: COC(=O)[C@H](CO)NS(=O)(=O)c1cc(NC(C)=O)ccc1-c1cnc(-c2ccc(NC(=S)NC(C)C)cc2)s1
• InChI: InChI=1S/C25H29N5O6S3/c1-14(2)27-25(37)29-17-7-5-16(6-8-17)23-26-12-21(38-23)19-10-9-18(28-15(3)32)11-22(19)39(34,35)30-20(13-31)24(33)36-4/h5-12,14,20,30-31H,13H2,1-4H3,(H,28,32)(H2,27,29,37)/t20-/m0/s1
• InChIKey: FMTDFCUPEREMAQ-FQEVSTJZSA-N
• XLogP: 2.94
• TPSA: 158.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.74
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropanoate?

The IUPAC name of methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropanoate (CID 137412031) is methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropanoate.

What is the SMILES notation for methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropanoate?

The canonical SMILES for methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NS(=O)(=O)c1cc(NC(C)=O)ccc1-c1cnc(-c2ccc(NC(=S)NC(C)C)cc2)s1.

What is the InChIKey of methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropanoate?

The InChIKey is FMTDFCUPEREMAQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29N5O6S3/c1-14(2)27-25(37)29-17-7-5-16(6-8-17)23-26-12-21(38-23)19-10-9-18(28-15(3)32)11-22(19)39(34,35)30-20(13-31)24(33)36-4/h5-12,14,20,30-31H,13H2,1-4H3,(H,28,32)(H2,27,29,37)/t20-/m0/s1.

What are the key properties of methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropanoate?

methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropanoate has a molecular weight of 591.74 g/mol, XLogP of 2.94, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropanoate is sourced from PubChem (CID 137412031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).