6-hydroxy-5-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one

C14H9N5O4S2 — CID 135657621

IUPAC6-hydroxy-5-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(O)c1/C=N/c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C14H9N5O4S2/c20-11-9(12(21)18-13(24)17-11)5-15-14-16-10(6-25-14)7-2-1-3-8(4-7)19(22)23/h1-6H,(H3,17,18,20,21,24)/b15-5+
InChIKeyHVCWKYWVRLTLDA-PJQLUOCWSA-N
MW375.39 g/mol
LogP2.92
Rot. Bonds4

About 6-hydroxy-5-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-hydroxy-5-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 135657621) has the molecular formula C14H9N5O4S2 and a molecular weight of 375.39 g/mol. Its IUPAC name is 6-hydroxy-5-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID135657621
Molecular FormulaC14H9N5O4S2
Molecular Weight375.39 g/mol
Exact Mass375.01
IUPAC Name6-hydroxy-5-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(O)c1/C=N/c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C14H9N5O4S2/c20-11-9(12(21)18-13(24)17-11)5-15-14-16-10(6-25-14)7-2-1-3-8(4-7)19(22)23/h1-6H,(H3,17,18,20,21,24)/b15-5+
InChIKeyHVCWKYWVRLTLDA-PJQLUOCWSA-N
XLogP2.92
TPSA137.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-5-[(E)-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 135657618
5-[(E)-[4-(4-bromophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 135657609
3-hydroxy-5,5-dimethyl-2-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]cyclohex-2-en-1-one chloride
CID 135450438
4-nitro-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol
CID 135505166
2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzoic acid
CID 137069407
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 135580287
(E)-N-[4-(9-chloro-7-nitroacridin-2-yl)-1,3-thiazol-2-yl]-1-(3-nitrophenyl)methanimine
CID 25019254
2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol
CID 176652782
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733841
4-[(E)-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 135786388

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 135657621) is 6-hydroxy-5-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]c(O)c1/C=N/c1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 6-hydroxy-5-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is HVCWKYWVRLTLDA-PJQLUOCWSA-N. The full InChI is InChI=1S/C14H9N5O4S2/c20-11-9(12(21)18-13(24)17-11)5-15-14-16-10(6-25-14)7-2-1-3-8(4-7)19(22)23/h1-6H,(H3,17,18,20,21,24)/b15-5+.
What are the key properties of 6-hydroxy-5-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-hydroxy-5-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 375.39 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 135657621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).