(Z)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile

C13H10N6OS2 — CID 135466338

IUPAC(Z)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
SMILESN#C/C(=C(/O)CSc1nnc(N)s1)c1nc2ccccc2[nH]1
InChIInChI=1S/C13H10N6OS2/c14-5-7(10(20)6-21-13-19-18-12(15)22-13)11-16-8-3-1-2-4-9(8)17-11/h1-4,20H,6H2,(H2,15,18)(H,16,17)/b10-7-
InChIKeyPDFOZLAIYUHCKY-YFHOEESVSA-N
MW330.40 g/mol
LogP2.58
Rot. Bonds4

About (Z)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile

(Z)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile (PubChem CID 135466338) has the molecular formula C13H10N6OS2 and a molecular weight of 330.40 g/mol. Its IUPAC name is (Z)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile.

Molecular Properties

Compound Name(Z)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
PubChem CID135466338
Molecular FormulaC13H10N6OS2
Molecular Weight330.40 g/mol
Exact Mass330.04
IUPAC Name(Z)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
SMILESN#C/C(=C(/O)CSc1nnc(N)s1)c1nc2ccccc2[nH]1
InChIInChI=1S/C13H10N6OS2/c14-5-7(10(20)6-21-13-19-18-12(15)22-13)11-16-8-3-1-2-4-9(8)17-11/h1-4,20H,6H2,(H2,15,18)(H,16,17)/b10-7-
InChIKeyPDFOZLAIYUHCKY-YFHOEESVSA-N
XLogP2.58
TPSA124.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 52.58
H-Bond Donors ≤ 53
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

2-(1H-benzimidazol-2-yl)-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-hydroxybut-2-enenitrile
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2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile
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2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile
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2-(1H-benzimidazol-2-yl)-3-hydroxy-4-quinazolin-4-ylsulfanylbut-2-enenitrile
CID 5096884
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methylquinazolin-4-yl)sulfanylbut-2-enenitrile
CID 135417199
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile
CID 3247481
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile
CID 2408162
2-(1H-benzimidazol-2-yl)-4-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 5125063
2-(1H-benzimidazol-2-yl)-4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-3-hydroxybut-2-enenitrile
CID 2376191
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile
CID 135581444
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile
CID 135745347
(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pent-2-enenitrile
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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile?
The IUPAC name of (Z)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile (CID 135466338) is (Z)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile.
What is the SMILES notation for (Z)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile?
The canonical SMILES for (Z)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile is N#C/C(=C(/O)CSc1nnc(N)s1)c1nc2ccccc2[nH]1.
What is the InChIKey of (Z)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile?
The InChIKey is PDFOZLAIYUHCKY-YFHOEESVSA-N. The full InChI is InChI=1S/C13H10N6OS2/c14-5-7(10(20)6-21-13-19-18-12(15)22-13)11-16-8-3-1-2-4-9(8)17-11/h1-4,20H,6H2,(H2,15,18)(H,16,17)/b10-7-.
What are the key properties of (Z)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile?
(Z)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile has a molecular weight of 330.40 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 135466338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).