N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide

C25H22N4O4S — CID 137060207

IUPACN-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(-n3cnc4sc5c(c4c3=O)CCCC5)cc2)ccc1O
InChIInChI=1S/C25H22N4O4S/c1-33-20-12-15(6-11-19(20)30)13-27-28-23(31)16-7-9-17(10-8-16)29-14-26-24-22(25(29)32)18-4-2-3-5-21(18)34-24/h6-14,30H,2-5H2,1H3,(H,28,31)/b27-13-
InChIKeyQYHVDZMSUKJRIX-WKIKZPBSSA-N
MW474.54 g/mol
LogP3.80
Rot. Bonds5

About N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide

N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide (PubChem CID 137060207) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide.

Molecular Properties

Compound NameN-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide
PubChem CID137060207
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC NameN-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(-n3cnc4sc5c(c4c3=O)CCCC5)cc2)ccc1O
InChIInChI=1S/C25H22N4O4S/c1-33-20-12-15(6-11-19(20)30)13-27-28-23(31)16-7-9-17(10-8-16)29-14-26-24-22(25(29)32)18-4-2-3-5-21(18)34-24/h6-14,30H,2-5H2,1H3,(H,28,31)/b27-13-
InChIKeyQYHVDZMSUKJRIX-WKIKZPBSSA-N
XLogP3.80
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide
CID 137060126
N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 6864165
N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 4577700
4-(4-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 930327
2-methoxy-4-[(Z)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]phenol
CID 135938380
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 5190834
(2S)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 39079078
(2R)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 6864007
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-[(E)-(3-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide
CID 137060036
3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 66553994
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 689512

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide?
The IUPAC name of N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide (CID 137060207) is N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide.
What is the SMILES notation for N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide?
The canonical SMILES for N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide is COc1cc(/C=N\NC(=O)c2ccc(-n3cnc4sc5c(c4c3=O)CCCC5)cc2)ccc1O.
What is the InChIKey of N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide?
The InChIKey is QYHVDZMSUKJRIX-WKIKZPBSSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-33-20-12-15(6-11-19(20)30)13-27-28-23(31)16-7-9-17(10-8-16)29-14-26-24-22(25(29)32)18-4-2-3-5-21(18)34-24/h6-14,30H,2-5H2,1H3,(H,28,31)/b27-13-.
What are the key properties of N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide?
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide has a molecular weight of 474.54 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide is sourced from PubChem (CID 137060207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).