(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enenitrile

C16H14N4OS4 — CID 135568626

IUPAC(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enenitrile
SMILESCCCSc1nnc(SC/C(O)=C(\C#N)c2nc3ccccc3s2)s1
InChIInChI=1S/C16H14N4OS4/c1-2-7-22-15-19-20-16(25-15)23-9-12(21)10(8-17)14-18-11-5-3-4-6-13(11)24-14/h3-6,21H,2,7,9H2,1H3/b12-10-
InChIKeyDNXZOXAGHLBHNX-BENRWUELSA-N
MW406.58 g/mol
LogP5.23
Rot. Bonds7

About (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enenitrile

(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enenitrile (PubChem CID 135568626) has the molecular formula C16H14N4OS4 and a molecular weight of 406.58 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enenitrile
PubChem CID135568626
Molecular FormulaC16H14N4OS4
Molecular Weight406.58 g/mol
Exact Mass406.01
IUPAC Name(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enenitrile
SMILESCCCSc1nnc(SC/C(O)=C(\C#N)c2nc3ccccc3s2)s1
InChIInChI=1S/C16H14N4OS4/c1-2-7-22-15-19-20-16(25-15)23-9-12(21)10(8-17)14-18-11-5-3-4-6-13(11)24-14/h3-6,21H,2,7,9H2,1H3/b12-10-
InChIKeyDNXZOXAGHLBHNX-BENRWUELSA-N
XLogP5.23
TPSA82.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.58
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)-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-(4-methylphenyl)sulfanylbut-2-enenitrile
CID 135469824
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile
CID 135615709
(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
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enenitrile
CID 135766833
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]but-2-enenitrile
CID 135959703
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] pyrrolidine-1-carbodithioate
CID 135671623
(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)-4-chloro-3-hydroxypent-2-enenitrile
CID 135600385
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile
CID 135666950
2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile
CID 2340878
2-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
CID 4702605

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enenitrile (CID 135568626) is (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enenitrile is CCCSc1nnc(SC/C(O)=C(\C#N)c2nc3ccccc3s2)s1.
What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enenitrile?
The InChIKey is DNXZOXAGHLBHNX-BENRWUELSA-N. The full InChI is InChI=1S/C16H14N4OS4/c1-2-7-22-15-19-20-16(25-15)23-9-12(21)10(8-17)14-18-11-5-3-4-6-13(11)24-14/h3-6,21H,2,7,9H2,1H3/b12-10-.
What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enenitrile?
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enenitrile has a molecular weight of 406.58 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enenitrile is sourced from PubChem (CID 135568626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).