(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]but-2-enenitrile

C18H11N5O3S2 — CID 135677461

IUPAC(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]but-2-enenitrile
SMILESN#C/C(=C(/O)CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)c1nc2ccccc2s1
InChIInChI=1S/C18H11N5O3S2/c19-8-11(17-20-13-3-1-2-4-16(13)28-17)15(24)9-27-18-21-12-6-5-10(23(25)26)7-14(12)22-18/h1-7,24H,9H2,(H,21,22)/b15-11-
InChIKeyFFGGHSFNEKZKKK-PTNGSMBKSA-N
MW409.45 g/mol
LogP4.67
Rot. Bonds5

About (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]but-2-enenitrile

(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]but-2-enenitrile (PubChem CID 135677461) has the molecular formula C18H11N5O3S2 and a molecular weight of 409.45 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]but-2-enenitrile
PubChem CID135677461
Molecular FormulaC18H11N5O3S2
Molecular Weight409.45 g/mol
Exact Mass409.03
IUPAC Name(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]but-2-enenitrile
SMILESN#C/C(=C(/O)CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)c1nc2ccccc2s1
InChIInChI=1S/C18H11N5O3S2/c19-8-11(17-20-13-3-1-2-4-16(13)28-17)15(24)9-27-18-21-12-6-5-10(23(25)26)7-14(12)22-18/h1-7,24H,9H2,(H,21,22)/b15-11-
InChIKeyFFGGHSFNEKZKKK-PTNGSMBKSA-N
XLogP4.67
TPSA128.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.67
H-Bond Donors ≤ 52
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile
CID 135752053
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenyl)sulfanylbut-2-enenitrile
CID 135469824
1-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-pyridin-2-ylpropan-2-one
CID 159276775
1-(1H-indol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 4540626
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide
CID 17386472
2-(naphthalen-1-ylmethylsulfanyl)-6-nitro-1H-benzimidazole
CID 126394786
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enenitrile
CID 135838315
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enenitrile
CID 135568626
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile
CID 135615709
methyl 2-[[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2946638
3-chloro-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine
CID 21239007
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid
CID 57371568

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]but-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]but-2-enenitrile (CID 135677461) is (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]but-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]but-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]but-2-enenitrile is N#C/C(=C(/O)CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)c1nc2ccccc2s1.
What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]but-2-enenitrile?
The InChIKey is FFGGHSFNEKZKKK-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H11N5O3S2/c19-8-11(17-20-13-3-1-2-4-16(13)28-17)15(24)9-27-18-21-12-6-5-10(23(25)26)7-14(12)22-18/h1-7,24H,9H2,(H,21,22)/b15-11-.
What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]but-2-enenitrile?
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]but-2-enenitrile has a molecular weight of 409.45 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]but-2-enenitrile is sourced from PubChem (CID 135677461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).