3-[2-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethyl]sulfanyl-5-chloropyridine-2-carbonitrile

C17H19Cl2N5O4S2 — CID 142620388

About 3-[2-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethyl]sulfanyl-5-chloropyridine-2-carbonitrile

3-[2-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethyl]sulfanyl-5-chloropyridine-2-carbonitrile (PubChem CID 142620388) has the molecular formula C17H19Cl2N5O4S2 and a molecular weight of 492.41 g/mol. Its IUPAC name is 3-[2-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethyl]sulfanyl-5-chloropyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-[2-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethyl]sulfanyl-5-chloropyridine-2-carbonitrile
• PubChem CID: 142620388
• Molecular Formula: C17H19Cl2N5O4S2
• Molecular Weight: 492.41 g/mol
• Exact Mass: 491.03
• IUPAC Name: 3-[2-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethyl]sulfanyl-5-chloropyridine-2-carbonitrile
• SMILES: CC(O)C(CO)OC(Sc1cc(Cl)cnc1C#N)C(O)N/C=C(\N)c1nc(Cl)cs1
• InChI: InChI=1S/C17H19Cl2N5O4S2/c1-8(26)12(6-25)28-17(30-13-2-9(18)4-22-11(13)3-20)15(27)23-5-10(21)16-24-14(19)7-29-16/h2,4-5,7-8,12,15,17,23,25-27H,6,21H2,1H3/b10-5-
• InChIKey: WHXIQGCRKHFLBM-YHYXMXQVSA-N
• XLogP: 1.76
• TPSA: 157.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.41
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethyl]sulfanyl-5-chloropyridine-2-carbonitrile?

The IUPAC name of 3-[2-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethyl]sulfanyl-5-chloropyridine-2-carbonitrile (CID 142620388) is 3-[2-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethyl]sulfanyl-5-chloropyridine-2-carbonitrile.

What is the SMILES notation for 3-[2-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethyl]sulfanyl-5-chloropyridine-2-carbonitrile?

The canonical SMILES for 3-[2-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethyl]sulfanyl-5-chloropyridine-2-carbonitrile is CC(O)C(CO)OC(Sc1cc(Cl)cnc1C#N)C(O)N/C=C(\N)c1nc(Cl)cs1.

What is the InChIKey of 3-[2-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethyl]sulfanyl-5-chloropyridine-2-carbonitrile?

The InChIKey is WHXIQGCRKHFLBM-YHYXMXQVSA-N. The full InChI is InChI=1S/C17H19Cl2N5O4S2/c1-8(26)12(6-25)28-17(30-13-2-9(18)4-22-11(13)3-20)15(27)23-5-10(21)16-24-14(19)7-29-16/h2,4-5,7-8,12,15,17,23,25-27H,6,21H2,1H3/b10-5-.

What are the key properties of 3-[2-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethyl]sulfanyl-5-chloropyridine-2-carbonitrile?

3-[2-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethyl]sulfanyl-5-chloropyridine-2-carbonitrile has a molecular weight of 492.41 g/mol, XLogP of 1.76, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)-2-hydroxyethyl]sulfanyl-5-chloropyridine-2-carbonitrile is sourced from PubChem (CID 142620388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).