(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile

C18H20N6OS2 — CID 137258757

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile
SMILESCC(C)CNc1nnc(SC(C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)s1
InChIInChI=1S/C18H20N6OS2/c1-10(2)9-20-17-23-24-18(27-17)26-11(3)15(25)12(8-19)16-21-13-6-4-5-7-14(13)22-16/h4-7,10-11,25H,9H2,1-3H3,(H,20,23)(H,21,22)/b15-12-
InChIKeyMAPUXSDWIMBSGK-QINSGFPZSA-N
MW400.53 g/mol
LogP4.46
Rot. Bonds7

About (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile (PubChem CID 137258757) has the molecular formula C18H20N6OS2 and a molecular weight of 400.53 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile
PubChem CID137258757
Molecular FormulaC18H20N6OS2
Molecular Weight400.53 g/mol
Exact Mass400.11
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile
SMILESCC(C)CNc1nnc(SC(C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)s1
InChIInChI=1S/C18H20N6OS2/c1-10(2)9-20-17-23-24-18(27-17)26-11(3)15(25)12(8-19)16-21-13-6-4-5-7-14(13)22-16/h4-7,10-11,25H,9H2,1-3H3,(H,20,23)(H,21,22)/b15-12-
InChIKeyMAPUXSDWIMBSGK-QINSGFPZSA-N
XLogP4.46
TPSA110.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.46
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

(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pent-2-enenitrile
CID 135702789
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile
CID 137090196
(Z,4S)-2-(1H-benzimidazol-2-yl)-4-(2,4-dimethylphenyl)sulfanyl-3-hydroxypent-2-enenitrile
CID 135764347
N-[4-[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylphenyl]acetamide
CID 135798294
methyl 2-[4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylacetate
CID 137218009
2-(1H-benzimidazol-2-yl)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-hydroxypent-2-enenitrile
CID 137107148
(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-(1H-benzimidazol-2-yl)-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-hydroxypent-2-enenitrile
CID 135883993
(Z)-2-(1H-benzimidazol-2-yl)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile
CID 135858544
2-(1H-benzimidazol-2-yl)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile
CID 137106962
2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 4636975
(Z)-2-(1H-benzimidazol-2-yl)-4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-3-hydroxypent-2-enenitrile
CID 137294611

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile (CID 137258757) is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile is CC(C)CNc1nnc(SC(C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)s1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile?
The InChIKey is MAPUXSDWIMBSGK-QINSGFPZSA-N. The full InChI is InChI=1S/C18H20N6OS2/c1-10(2)9-20-17-23-24-18(27-17)26-11(3)15(25)12(8-19)16-21-13-6-4-5-7-14(13)22-16/h4-7,10-11,25H,9H2,1-3H3,(H,20,23)(H,21,22)/b15-12-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile has a molecular weight of 400.53 g/mol, XLogP of 4.46, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pent-2-enenitrile is sourced from PubChem (CID 137258757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).