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

C18H15N5O6S — CID 136919369

IUPAC3-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nc2sc3c(c2c(=O)n1/N=C\c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)CCCC3
InChIInChI=1S/C18H15N5O6S/c1-9-20-17-15(12-4-2-3-5-14(12)30-17)18(25)21(9)19-8-10-6-11(22(26)27)7-13(16(10)24)23(28)29/h6-8,24H,2-5H2,1H3/b19-8-
InChIKeyFNEULFGAFKMJMJ-UWVJOHFNSA-N
MW429.41 g/mol
LogP3.05
Rot. Bonds4

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

3-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 136919369) has the molecular formula C18H15N5O6S and a molecular weight of 429.41 g/mol. Its IUPAC name is 3-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID136919369
Molecular FormulaC18H15N5O6S
Molecular Weight429.41 g/mol
Exact Mass429.07
IUPAC Name3-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nc2sc3c(c2c(=O)n1/N=C\c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)CCCC3
InChIInChI=1S/C18H15N5O6S/c1-9-20-17-15(12-4-2-3-5-14(12)30-17)18(25)21(9)19-8-10-6-11(22(26)27)7-13(16(10)24)23(28)29/h6-8,24H,2-5H2,1H3/b19-8-
InChIKeyFNEULFGAFKMJMJ-UWVJOHFNSA-N
XLogP3.05
TPSA153.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23904925
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-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6870375
2-(2-methylphenyl)-3-[(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2306134
3-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6894800
3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729425
3-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23988136
2-ethyl-3-[(E)-(2-hydroxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 135547538
1-ethyl-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-4-nitropyrazole-3-carboxamide
CID 17020754
3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729442
N-(4,5-dimethyl-2-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629391
2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 23351999

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 136919369) is 3-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1nc2sc3c(c2c(=O)n1/N=C\c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)CCCC3.
What is the InChIKey of 3-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is FNEULFGAFKMJMJ-UWVJOHFNSA-N. The full InChI is InChI=1S/C18H15N5O6S/c1-9-20-17-15(12-4-2-3-5-14(12)30-17)18(25)21(9)19-8-10-6-11(22(26)27)7-13(16(10)24)23(28)29/h6-8,24H,2-5H2,1H3/b19-8-.
What are the key properties of 3-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 429.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 136919369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).