(E)-N-[1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C26H25Cl2N9O4S — CID 70314586

About (E)-N-[1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-[1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 70314586) has the molecular formula C26H25Cl2N9O4S and a molecular weight of 630.52 g/mol. Its IUPAC name is (E)-N-[1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• PubChem CID: 70314586
• Molecular Formula: C26H25Cl2N9O4S
• Molecular Weight: 630.52 g/mol
• Exact Mass: 629.11
• IUPAC Name: (E)-N-[1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• SMILES: Nc1ccc(-c2nc(C(CC(=O)N3CCS(=O)(=O)CC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
• InChI: InChI=1S/C26H25Cl2N9O4S/c27-18-4-7-21(37-15-30-34-35-37)17(13-18)3-8-22(38)31-20(14-23(39)36-9-11-42(40,41)12-10-36)26-32-24(25(28)33-26)16-1-5-19(29)6-2-16/h1-8,13,15,20H,9-12,14,29H2,(H,31,38)(H,32,33)/b8-3+
• InChIKey: DFXXKFUTAKCAHC-FPYGCLRLSA-N
• XLogP: 2.46
• TPSA: 181.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.52
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 70314586) is (E)-N-[1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is Nc1ccc(-c2nc(C(CC(=O)N3CCS(=O)(=O)CC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.

What is the InChIKey of (E)-N-[1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The InChIKey is DFXXKFUTAKCAHC-FPYGCLRLSA-N. The full InChI is InChI=1S/C26H25Cl2N9O4S/c27-18-4-7-21(37-15-30-34-35-37)17(13-18)3-8-22(38)31-20(14-23(39)36-9-11-42(40,41)12-10-36)26-32-24(25(28)33-26)16-1-5-19(29)6-2-16/h1-8,13,15,20H,9-12,14,29H2,(H,31,38)(H,32,33)/b8-3+.

What are the key properties of (E)-N-[1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

(E)-N-[1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 630.52 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 70314586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).