(Z)-2-(1,3-benzothiazol-2-yl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile

C21H16FN5OS2 — CID 135925661

IUPAC(Z)-2-(1,3-benzothiazol-2-yl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile
SMILESCC(Sc1nnc(-c2ccc(F)cc2)n1C)/C(O)=C(\C#N)c1nc2ccccc2s1
InChIInChI=1S/C21H16FN5OS2/c1-12(18(28)15(11-23)20-24-16-5-3-4-6-17(16)30-20)29-21-26-25-19(27(21)2)13-7-9-14(22)10-8-13/h3-10,12,28H,1-2H3/b18-15-
InChIKeyJBPSODAQVGVGPN-SDXDJHTJSA-N
MW437.53 g/mol
LogP5.20
Rot. Bonds5

About (Z)-2-(1,3-benzothiazol-2-yl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile

(Z)-2-(1,3-benzothiazol-2-yl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile (PubChem CID 135925661) has the molecular formula C21H16FN5OS2 and a molecular weight of 437.53 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzothiazol-2-yl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile
PubChem CID135925661
Molecular FormulaC21H16FN5OS2
Molecular Weight437.53 g/mol
Exact Mass437.08
IUPAC Name(Z)-2-(1,3-benzothiazol-2-yl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile
SMILESCC(Sc1nnc(-c2ccc(F)cc2)n1C)/C(O)=C(\C#N)c1nc2ccccc2s1
InChIInChI=1S/C21H16FN5OS2/c1-12(18(28)15(11-23)20-24-16-5-3-4-6-17(16)30-20)29-21-26-25-19(27(21)2)13-7-9-14(22)10-8-13/h3-10,12,28H,1-2H3/b18-15-
InChIKeyJBPSODAQVGVGPN-SDXDJHTJSA-N
XLogP5.20
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.53
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]pent-2-enenitrile
CID 135721557
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pent-2-enenitrile
CID 135929118
(4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpent-2-enenitrile
CID 135902945
(Z)-2-(1,3-benzothiazol-2-yl)-4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile
CID 135979062
(Z)-2-(1,3-benzothiazol-2-yl)-4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile
CID 135911522
(Z)-2-(1H-benzimidazol-2-yl)-4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile
CID 137317936
(Z)-2-(1,3-benzothiazol-2-yl)-4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile
CID 135920915
(Z)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-hydroxypent-2-enenitrile
CID 135600385
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 78764288
(4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pent-2-enenitrile
CID 135869821
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile
CID 135702721
(Z)-2-(1,3-benzothiazol-2-yl)-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 135959689

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile (CID 135925661) is (Z)-2-(1,3-benzothiazol-2-yl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile is CC(Sc1nnc(-c2ccc(F)cc2)n1C)/C(O)=C(\C#N)c1nc2ccccc2s1.
What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile?
The InChIKey is JBPSODAQVGVGPN-SDXDJHTJSA-N. The full InChI is InChI=1S/C21H16FN5OS2/c1-12(18(28)15(11-23)20-24-16-5-3-4-6-17(16)30-20)29-21-26-25-19(27(21)2)13-7-9-14(22)10-8-13/h3-10,12,28H,1-2H3/b18-15-.
What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile?
(Z)-2-(1,3-benzothiazol-2-yl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile has a molecular weight of 437.53 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzothiazol-2-yl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile is sourced from PubChem (CID 135925661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).