3-chloro-5-[(2R,3R,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile

C18H15Cl2N5O4S2 — CID 174038601

About 3-chloro-5-[(2R,3R,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile

3-chloro-5-[(2R,3R,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile (PubChem CID 174038601) has the molecular formula C18H15Cl2N5O4S2 and a molecular weight of 500.39 g/mol. Its IUPAC name is 3-chloro-5-[(2R,3R,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[(2R,3R,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile
• PubChem CID: 174038601
• Molecular Formula: C18H15Cl2N5O4S2
• Molecular Weight: 500.39 g/mol
• Exact Mass: 498.99
• IUPAC Name: 3-chloro-5-[(2R,3R,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile
• SMILES: N#Cc1cc(Cl)cc(S[C@H]2OC(CO)[C@H](O)C(n3cc(-c4nc(Cl)cs4)nn3)[C@H]2O)c1
• InChI: InChI=1S/C18H15Cl2N5O4S2/c19-9-1-8(4-21)2-10(3-9)31-18-16(28)14(15(27)12(6-26)29-18)25-5-11(23-24-25)17-22-13(20)7-30-17/h1-3,5,7,12,14-16,18,26-28H,6H2/t12?,14?,15-,16+,18+/m0/s1
• InChIKey: KJKXDPDKROJRBB-LSADEBSOSA-N
• XLogP: 2.35
• TPSA: 137.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.39
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(2R,3R,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile?

The IUPAC name of 3-chloro-5-[(2R,3R,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile (CID 174038601) is 3-chloro-5-[(2R,3R,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile.

What is the SMILES notation for 3-chloro-5-[(2R,3R,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile?

The canonical SMILES for 3-chloro-5-[(2R,3R,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile is N#Cc1cc(Cl)cc(S[C@H]2OC(CO)[C@H](O)C(n3cc(-c4nc(Cl)cs4)nn3)[C@H]2O)c1.

What is the InChIKey of 3-chloro-5-[(2R,3R,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile?

The InChIKey is KJKXDPDKROJRBB-LSADEBSOSA-N. The full InChI is InChI=1S/C18H15Cl2N5O4S2/c19-9-1-8(4-21)2-10(3-9)31-18-16(28)14(15(27)12(6-26)29-18)25-5-11(23-24-25)17-22-13(20)7-30-17/h1-3,5,7,12,14-16,18,26-28H,6H2/t12?,14?,15-,16+,18+/m0/s1.

What are the key properties of 3-chloro-5-[(2R,3R,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile?

3-chloro-5-[(2R,3R,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile has a molecular weight of 500.39 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[(2R,3R,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile is sourced from PubChem (CID 174038601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).