N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide

C18H15N5O5S — CID 3903857

IUPACN-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide
SMILESO=C(NN=Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C18H15N5O5S/c24-12-6-5-9(7-11(12)23(27)28)8-19-22-17(26)15-20-16(25)14-10-3-1-2-4-13(10)29-18(14)21-15/h5-8,24H,1-4H2,(H,22,26)(H,20,21,25)
InChIKeyDSAXTEIMUKJTES-UHFFFAOYSA-N
MW413.42 g/mol
LogP2.24
Rot. Bonds4

About N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide

N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide (PubChem CID 3903857) has the molecular formula C18H15N5O5S and a molecular weight of 413.42 g/mol. Its IUPAC name is N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide
PubChem CID3903857
Molecular FormulaC18H15N5O5S
Molecular Weight413.42 g/mol
Exact Mass413.08
IUPAC NameN-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide
SMILESO=C(NN=Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C18H15N5O5S/c24-12-6-5-9(7-11(12)23(27)28)8-19-22-17(26)15-20-16(25)14-10-3-1-2-4-13(10)29-18(14)21-15/h5-8,24H,1-4H2,(H,22,26)(H,20,21,25)
InChIKeyDSAXTEIMUKJTES-UHFFFAOYSA-N
XLogP2.24
TPSA150.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 52.24
H-Bond Donors ≤ 53
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide
CID 1242204
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 135750520
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 4150476
(2S)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 135852809
4-amino-N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 136789360
4-ethyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135673739
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 135771114
N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide
CID 135619471
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-nitrobenzamide
CID 136712209
N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-methyloxamide
CID 135813963
10-[(Z)-1-chloro-2-(4-hydroxyphenyl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 135809676
3-bromo-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135579599

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide (CID 3903857) is N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide is O=C(NN=Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is DSAXTEIMUKJTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O5S/c24-12-6-5-9(7-11(12)23(27)28)8-19-22-17(26)15-20-16(25)14-10-3-1-2-4-13(10)29-18(14)21-15/h5-8,24H,1-4H2,(H,22,26)(H,20,21,25).
What are the key properties of N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide?
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 413.42 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 3903857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).