(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide

C31H31ClN6O3S — CID 160686051

About (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide

(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide (PubChem CID 160686051) has the molecular formula C31H31ClN6O3S and a molecular weight of 603.15 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
• PubChem CID: 160686051
• Molecular Formula: C31H31ClN6O3S
• Molecular Weight: 603.15 g/mol
• Exact Mass: 602.19
• IUPAC Name: (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
• SMILES: C=S1(=O)CCN(c2ccc(CC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)cc2)CC1
• InChI: InChI=1S/C31H31ClN6O3S/c1-42(41)17-15-37(16-18-42)27-11-7-24(8-12-27)20-30(39)28(19-23-5-3-2-4-6-23)34-31(40)14-9-25-21-26(32)10-13-29(25)38-22-33-35-36-38/h2-14,21-22,28H,1,15-20H2,(H,34,40)/b14-9+/t28-/m0/s1
• InChIKey: AGRFYIMJHVOSCW-CWBDRXANSA-N
• XLogP: 3.40
• TPSA: 110.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.15
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide (CID 160686051) is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide is C=S1(=O)CCN(c2ccc(CC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)cc2)CC1.

What is the InChIKey of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide?

The InChIKey is AGRFYIMJHVOSCW-CWBDRXANSA-N. The full InChI is InChI=1S/C31H31ClN6O3S/c1-42(41)17-15-37(16-18-42)27-11-7-24(8-12-27)20-30(39)28(19-23-5-3-2-4-6-23)34-31(40)14-9-25-21-26(32)10-13-29(25)38-22-33-35-36-38/h2-14,21-22,28H,1,15-20H2,(H,34,40)/b14-9+/t28-/m0/s1.

What are the key properties of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide?

(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide has a molecular weight of 603.15 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide is sourced from PubChem (CID 160686051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).