2-[[5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-hydroxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]sulfanyl]-4-chlorobenzonitrile

C18H17Cl2N5O3S2 — CID 155462485

About 2-[[5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-hydroxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]sulfanyl]-4-chlorobenzonitrile

2-[[5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-hydroxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]sulfanyl]-4-chlorobenzonitrile (PubChem CID 155462485) has the molecular formula C18H17Cl2N5O3S2 and a molecular weight of 486.41 g/mol. Its IUPAC name is 2-[[5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-hydroxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]sulfanyl]-4-chlorobenzonitrile.

Molecular Properties

• Compound Name: 2-[[5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-hydroxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]sulfanyl]-4-chlorobenzonitrile
• PubChem CID: 155462485
• Molecular Formula: C18H17Cl2N5O3S2
• Molecular Weight: 486.41 g/mol
• Exact Mass: 485.01
• IUPAC Name: 2-[[5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-hydroxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]sulfanyl]-4-chlorobenzonitrile
• SMILES: N#Cc1ccc(Cl)cc1SC1OC2COC2C(N(N)/C=C(\N)c2nc(Cl)cs2)C1O
• InChI: InChI=1S/C18H17Cl2N5O3S2/c19-9-2-1-8(4-21)12(3-9)30-18-15(26)14(16-11(28-18)6-27-16)25(23)5-10(22)17-24-13(20)7-29-17/h1-3,5,7,11,14-16,18,26H,6,22-23H2/b10-5-
• InChIKey: ZPDWWECDXUWFKG-YHYXMXQVSA-N
• XLogP: 2.40
• TPSA: 130.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.41
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-hydroxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]sulfanyl]-4-chlorobenzonitrile?

The IUPAC name of 2-[[5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-hydroxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]sulfanyl]-4-chlorobenzonitrile (CID 155462485) is 2-[[5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-hydroxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]sulfanyl]-4-chlorobenzonitrile.

What is the SMILES notation for 2-[[5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-hydroxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]sulfanyl]-4-chlorobenzonitrile?

The canonical SMILES for 2-[[5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-hydroxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]sulfanyl]-4-chlorobenzonitrile is N#Cc1ccc(Cl)cc1SC1OC2COC2C(N(N)/C=C(\N)c2nc(Cl)cs2)C1O.

What is the InChIKey of 2-[[5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-hydroxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]sulfanyl]-4-chlorobenzonitrile?

The InChIKey is ZPDWWECDXUWFKG-YHYXMXQVSA-N. The full InChI is InChI=1S/C18H17Cl2N5O3S2/c19-9-2-1-8(4-21)12(3-9)30-18-15(26)14(16-11(28-18)6-27-16)25(23)5-10(22)17-24-13(20)7-29-17/h1-3,5,7,11,14-16,18,26H,6,22-23H2/b10-5-.

What are the key properties of 2-[[5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-hydroxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]sulfanyl]-4-chlorobenzonitrile?

2-[[5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-hydroxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]sulfanyl]-4-chlorobenzonitrile has a molecular weight of 486.41 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-hydroxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]sulfanyl]-4-chlorobenzonitrile is sourced from PubChem (CID 155462485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).