(Z)-4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile

C15H11N5O2S2 — CID 135752053

IUPAC(Z)-4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile
SMILESN#C/C(=C(/O)CSc1nc(N)cc(=O)[nH]1)c1nc2ccccc2s1
InChIInChI=1S/C15H11N5O2S2/c16-6-8(14-18-9-3-1-2-4-11(9)24-14)10(21)7-23-15-19-12(17)5-13(22)20-15/h1-5,21H,7H2,(H3,17,19,20,22)/b10-8-
InChIKeyBACUOSRLOYGYBO-NTMALXAHSA-N
MW357.42 g/mol
LogP2.55
Rot. Bonds4

About (Z)-4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile

(Z)-4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile (PubChem CID 135752053) has the molecular formula C15H11N5O2S2 and a molecular weight of 357.42 g/mol. Its IUPAC name is (Z)-4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile.

Molecular Properties

Compound Name(Z)-4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile
PubChem CID135752053
Molecular FormulaC15H11N5O2S2
Molecular Weight357.42 g/mol
Exact Mass357.04
IUPAC Name(Z)-4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile
SMILESN#C/C(=C(/O)CSc1nc(N)cc(=O)[nH]1)c1nc2ccccc2s1
InChIInChI=1S/C15H11N5O2S2/c16-6-8(14-18-9-3-1-2-4-11(9)24-14)10(21)7-23-15-19-12(17)5-13(22)20-15/h1-5,21H,7H2,(H3,17,19,20,22)/b10-8-
InChIKeyBACUOSRLOYGYBO-NTMALXAHSA-N
XLogP2.55
TPSA128.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 52.55
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)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]but-2-enenitrile
CID 135677461
(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
(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
4-amino-2-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135851128
(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
4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one
CID 135412524
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] pyrrolidine-1-carbodithioate
CID 135671623
4-amino-2-(2-amino-2-phenylethyl)sulfanyl-1H-pyrimidin-6-one
CID 135965777
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylbut-2-enenitrile
CID 135922336

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile?
The IUPAC name of (Z)-4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile (CID 135752053) is (Z)-4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile.
What is the SMILES notation for (Z)-4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile?
The canonical SMILES for (Z)-4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile is N#C/C(=C(/O)CSc1nc(N)cc(=O)[nH]1)c1nc2ccccc2s1.
What is the InChIKey of (Z)-4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile?
The InChIKey is BACUOSRLOYGYBO-NTMALXAHSA-N. The full InChI is InChI=1S/C15H11N5O2S2/c16-6-8(14-18-9-3-1-2-4-11(9)24-14)10(21)7-23-15-19-12(17)5-13(22)20-15/h1-5,21H,7H2,(H3,17,19,20,22)/b10-8-.
What are the key properties of (Z)-4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile?
(Z)-4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile has a molecular weight of 357.42 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 135752053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).