3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H18N4O5S — CID 135772127

IUPAC3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1cc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H18N4O5S/c1-2-28-14-8-11(7-13(17(14)24)23(26)27)9-21-22-10-20-18-16(19(22)25)12-5-3-4-6-15(12)29-18/h7-10,24H,2-6H2,1H3/b21-9-
InChIKeyISHFFRMECJGYAZ-NKVSQWTQSA-N
MW414.44 g/mol
LogP3.23
Rot. Bonds5

About 3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 135772127) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is 3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID135772127
Molecular FormulaC19H18N4O5S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC Name3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1cc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H18N4O5S/c1-2-28-14-8-11(7-13(17(14)24)23(26)27)9-21-22-10-20-18-16(19(22)25)12-5-3-4-6-15(12)29-18/h7-10,24H,2-6H2,1H3/b21-9-
InChIKeyISHFFRMECJGYAZ-NKVSQWTQSA-N
XLogP3.23
TPSA119.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

3-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6167405
3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 135716759
3-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 137172012
2-[2-ethoxy-4-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126015282
3-[[4-(diethylamino)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2350215
3-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 91690885
methyl 4-[[2-methoxy-4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]methyl]benzoate
CID 23733595
N-ethyl-2-[2-methoxy-4-[(E)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetamide
CID 55353183
3-[(E)-(4-tert-butylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6903255
3-[(E)-(4-methylsulfanylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6904577
3-[(4-propan-2-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23934348
3-[(3-chlorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 719105

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 135772127) is 3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCOc1cc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)cc([N+](=O)[O-])c1O.
What is the InChIKey of 3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ISHFFRMECJGYAZ-NKVSQWTQSA-N. The full InChI is InChI=1S/C19H18N4O5S/c1-2-28-14-8-11(7-13(17(14)24)23(26)27)9-21-22-10-20-18-16(19(22)25)12-5-3-4-6-15(12)29-18/h7-10,24H,2-6H2,1H3/b21-9-.
What are the key properties of 3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 414.44 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135772127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).