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

C19H18N4O4S2 — CID 6167405

IUPAC3-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1/N=C\c1ccc(SCCO)c([N+](=O)[O-])c1)CCCC3
InChIInChI=1S/C19H18N4O4S2/c24-7-8-28-16-6-5-12(9-14(16)23(26)27)10-21-22-11-20-18-17(19(22)25)13-3-1-2-4-15(13)29-18/h5-6,9-11,24H,1-4,7-8H2/b21-10-
InChIKeyBPFXDRGTXXASCI-FBHDLOMBSA-N
MW430.51 g/mol
LogP3.21
Rot. Bonds6

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

3-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 6167405) has the molecular formula C19H18N4O4S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID6167405
Molecular FormulaC19H18N4O4S2
Molecular Weight430.51 g/mol
Exact Mass430.08
IUPAC Name3-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1/N=C\c1ccc(SCCO)c([N+](=O)[O-])c1)CCCC3
InChIInChI=1S/C19H18N4O4S2/c24-7-8-28-16-6-5-12(9-14(16)23(26)27)10-21-22-11-20-18-17(19(22)25)13-3-1-2-4-15(13)29-18/h5-6,9-11,24H,1-4,7-8H2/b21-10-
InChIKeyBPFXDRGTXXASCI-FBHDLOMBSA-N
XLogP3.21
TPSA110.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 135772127
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
3-[(E)-(4-methylsulfanylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6904577
3-[[4-(diethylamino)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2350215
3-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 137172012
3-[(E)-(4-tert-butylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6903255
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-[(2,6-difluorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23795578
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-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23904925

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 6167405) is 3-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2ncn1/N=C\c1ccc(SCCO)c([N+](=O)[O-])c1)CCCC3.
What is the InChIKey of 3-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is BPFXDRGTXXASCI-FBHDLOMBSA-N. The full InChI is InChI=1S/C19H18N4O4S2/c24-7-8-28-16-6-5-12(9-14(16)23(26)27)10-21-22-11-20-18-17(19(22)25)13-3-1-2-4-15(13)29-18/h5-6,9-11,24H,1-4,7-8H2/b21-10-.
What are the key properties of 3-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 430.51 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 6167405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).