[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] pyrrolidine-1-carbodithioate

C16H15N3OS3 — CID 135671623

IUPAC[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] pyrrolidine-1-carbodithioate
SMILESN#C/C(=C(/O)CSC(=S)N1CCCC1)c1nc2ccccc2s1
InChIInChI=1S/C16H15N3OS3/c17-9-11(15-18-12-5-1-2-6-14(12)23-15)13(20)10-22-16(21)19-7-3-4-8-19/h1-2,5-6,20H,3-4,7-8,10H2/b13-11-
InChIKeyZLQWEMMNNYWPCJ-QBFSEMIESA-N
MW361.52 g/mol
LogP4.20
Rot. Bonds3

About [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] pyrrolidine-1-carbodithioate

[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] pyrrolidine-1-carbodithioate (PubChem CID 135671623) has the molecular formula C16H15N3OS3 and a molecular weight of 361.52 g/mol. Its IUPAC name is [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] pyrrolidine-1-carbodithioate
PubChem CID135671623
Molecular FormulaC16H15N3OS3
Molecular Weight361.52 g/mol
Exact Mass361.04
IUPAC Name[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] pyrrolidine-1-carbodithioate
SMILESN#C/C(=C(/O)CSC(=S)N1CCCC1)c1nc2ccccc2s1
InChIInChI=1S/C16H15N3OS3/c17-9-11(15-18-12-5-1-2-6-14(12)23-15)13(20)10-22-16(21)19-7-3-4-8-19/h1-2,5-6,20H,3-4,7-8,10H2/b13-11-
InChIKeyZLQWEMMNNYWPCJ-QBFSEMIESA-N
XLogP4.20
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enenitrile
CID 135838315
2-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
CID 4702605
(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)-3-hydroxy-4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enenitrile
CID 135568626
(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-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enenitrile
CID 135766833
(Z)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-hydroxypent-2-enenitrile
CID 135600385
2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-pyridin-2-ylprop-2-enenitrile
CID 5124444
(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)-3-(furan-2-yl)-3-hydroxyprop-2-enenitrile
CID 703436

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] pyrrolidine-1-carbodithioate (CID 135671623) is [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] pyrrolidine-1-carbodithioate is N#C/C(=C(/O)CSC(=S)N1CCCC1)c1nc2ccccc2s1.
What is the InChIKey of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] pyrrolidine-1-carbodithioate?
The InChIKey is ZLQWEMMNNYWPCJ-QBFSEMIESA-N. The full InChI is InChI=1S/C16H15N3OS3/c17-9-11(15-18-12-5-1-2-6-14(12)23-15)13(20)10-22-16(21)19-7-3-4-8-19/h1-2,5-6,20H,3-4,7-8,10H2/b13-11-.
What are the key properties of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] pyrrolidine-1-carbodithioate?
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] pyrrolidine-1-carbodithioate has a molecular weight of 361.52 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 135671623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).