(2S)-N-(1,3-benzothiazol-5-yl)-N-but-3-enyl-3-(3,5-difluorophenyl)-2-[[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]sulfamoylcarbamoylamino]propanamide

C30H27F4N5O5S2 — CID 134345100

About (2S)-N-(1,3-benzothiazol-5-yl)-N-but-3-enyl-3-(3,5-difluorophenyl)-2-[[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]sulfamoylcarbamoylamino]propanamide

(2S)-N-(1,3-benzothiazol-5-yl)-N-but-3-enyl-3-(3,5-difluorophenyl)-2-[[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]sulfamoylcarbamoylamino]propanamide (PubChem CID 134345100) has the molecular formula C30H27F4N5O5S2 and a molecular weight of 677.70 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-5-yl)-N-but-3-enyl-3-(3,5-difluorophenyl)-2-[[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]sulfamoylcarbamoylamino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(1,3-benzothiazol-5-yl)-N-but-3-enyl-3-(3,5-difluorophenyl)-2-[[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]sulfamoylcarbamoylamino]propanamide
• PubChem CID: 134345100
• Molecular Formula: C30H27F4N5O5S2
• Molecular Weight: 677.70 g/mol
• Exact Mass: 677.14
• IUPAC Name: (2S)-N-(1,3-benzothiazol-5-yl)-N-but-3-enyl-3-(3,5-difluorophenyl)-2-[[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]sulfamoylcarbamoylamino]propanamide
• SMILES: C=CCCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N[C@H](C=O)Cc1cc(F)cc(F)c1)c1ccc2scnc2c1
• InChI: InChI=1S/C30H27F4N5O5S2/c1-2-3-6-39(25-4-5-28-26(15-25)35-17-45-28)29(41)27(12-19-9-22(33)14-23(34)10-19)36-30(42)38-46(43,44)37-24(16-40)11-18-7-20(31)13-21(32)8-18/h2,4-5,7-10,13-17,24,27,37H,1,3,6,11-12H2,(H2,36,38,42)/t24-,27-/m0/s1
• InChIKey: YFHJHIGSPAWDHT-IGKIAQTJSA-N
• XLogP: 4.32
• TPSA: 137.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.70
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-N-but-3-enyl-3-(3,5-difluorophenyl)-2-[[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]sulfamoylcarbamoylamino]propanamide?

The IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-N-but-3-enyl-3-(3,5-difluorophenyl)-2-[[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]sulfamoylcarbamoylamino]propanamide (CID 134345100) is (2S)-N-(1,3-benzothiazol-5-yl)-N-but-3-enyl-3-(3,5-difluorophenyl)-2-[[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]sulfamoylcarbamoylamino]propanamide.

What is the SMILES notation for (2S)-N-(1,3-benzothiazol-5-yl)-N-but-3-enyl-3-(3,5-difluorophenyl)-2-[[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]sulfamoylcarbamoylamino]propanamide?

The canonical SMILES for (2S)-N-(1,3-benzothiazol-5-yl)-N-but-3-enyl-3-(3,5-difluorophenyl)-2-[[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]sulfamoylcarbamoylamino]propanamide is C=CCCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N[C@H](C=O)Cc1cc(F)cc(F)c1)c1ccc2scnc2c1.

What is the InChIKey of (2S)-N-(1,3-benzothiazol-5-yl)-N-but-3-enyl-3-(3,5-difluorophenyl)-2-[[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]sulfamoylcarbamoylamino]propanamide?

The InChIKey is YFHJHIGSPAWDHT-IGKIAQTJSA-N. The full InChI is InChI=1S/C30H27F4N5O5S2/c1-2-3-6-39(25-4-5-28-26(15-25)35-17-45-28)29(41)27(12-19-9-22(33)14-23(34)10-19)36-30(42)38-46(43,44)37-24(16-40)11-18-7-20(31)13-21(32)8-18/h2,4-5,7-10,13-17,24,27,37H,1,3,6,11-12H2,(H2,36,38,42)/t24-,27-/m0/s1.

What are the key properties of (2S)-N-(1,3-benzothiazol-5-yl)-N-but-3-enyl-3-(3,5-difluorophenyl)-2-[[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]sulfamoylcarbamoylamino]propanamide?

(2S)-N-(1,3-benzothiazol-5-yl)-N-but-3-enyl-3-(3,5-difluorophenyl)-2-[[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]sulfamoylcarbamoylamino]propanamide has a molecular weight of 677.70 g/mol, XLogP of 4.32, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1,3-benzothiazol-5-yl)-N-but-3-enyl-3-(3,5-difluorophenyl)-2-[[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]sulfamoylcarbamoylamino]propanamide is sourced from PubChem (CID 134345100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).