5-[4-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile

C17H17BrClN5O4S2 — CID 142620332

About 5-[4-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile

5-[4-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile (PubChem CID 142620332) has the molecular formula C17H17BrClN5O4S2 and a molecular weight of 534.85 g/mol. Its IUPAC name is 5-[4-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile
• PubChem CID: 142620332
• Molecular Formula: C17H17BrClN5O4S2
• Molecular Weight: 534.85 g/mol
• Exact Mass: 532.96
• IUPAC Name: 5-[4-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile
• SMILES: N#Cc1ncc(SC2OC(CO)C(O)C(N/C=C(\N)c3nc(Cl)cs3)C2O)cc1Br
• InChI: InChI=1S/C17H17BrClN5O4S2/c18-8-1-7(3-22-10(8)2-20)30-17-15(27)13(14(26)11(5-25)28-17)23-4-9(21)16-24-12(19)6-29-16/h1,3-4,6,11,13-15,17,23,25-27H,5,21H2/b9-4-
• InChIKey: QKCYNGYSSIUCOM-WTKPLQERSA-N
• XLogP: 1.27
• TPSA: 157.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.85
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile?

The IUPAC name of 5-[4-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile (CID 142620332) is 5-[4-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile.

What is the SMILES notation for 5-[4-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile?

The canonical SMILES for 5-[4-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile is N#Cc1ncc(SC2OC(CO)C(O)C(N/C=C(\N)c3nc(Cl)cs3)C2O)cc1Br.

What is the InChIKey of 5-[4-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile?

The InChIKey is QKCYNGYSSIUCOM-WTKPLQERSA-N. The full InChI is InChI=1S/C17H17BrClN5O4S2/c18-8-1-7(3-22-10(8)2-20)30-17-15(27)13(14(26)11(5-25)28-17)23-4-9(21)16-24-12(19)6-29-16/h1,3-4,6,11,13-15,17,23,25-27H,5,21H2/b9-4-.

What are the key properties of 5-[4-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile?

5-[4-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile has a molecular weight of 534.85 g/mol, XLogP of 1.27, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile is sourced from PubChem (CID 142620332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).