5-[(4-chloro-2-imino-6-methyl-4H-chromen-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one

C18H16ClN3O3S — CID 136656814

IUPAC5-[(4-chloro-2-imino-6-methyl-4H-chromen-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
SMILES[H]/N=C1\Oc2ccc(C)cc2C(Cl)C1=Cc1c(O)n(CC=C)c(=S)[nH]c1=O
InChIInChI=1S/C18H16ClN3O3S/c1-3-6-22-17(24)12(16(23)21-18(22)26)8-11-14(19)10-7-9(2)4-5-13(10)25-15(11)20/h3-5,7-8,14,20,24H,1,6H2,2H3,(H,21,23,26)/b11-8?,20-15-
InChIKeyOBVJZTPTVUWPOO-YPMFRLDKSA-N
MW389.86 g/mol
LogP3.84
Rot. Bonds3

About 5-[(4-chloro-2-imino-6-methyl-4H-chromen-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one

5-[(4-chloro-2-imino-6-methyl-4H-chromen-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 136656814) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is 5-[(4-chloro-2-imino-6-methyl-4H-chromen-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-chloro-2-imino-6-methyl-4H-chromen-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
PubChem CID136656814
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name5-[(4-chloro-2-imino-6-methyl-4H-chromen-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
SMILES[H]/N=C1\Oc2ccc(C)cc2C(Cl)C1=Cc1c(O)n(CC=C)c(=S)[nH]c1=O
InChIInChI=1S/C18H16ClN3O3S/c1-3-6-22-17(24)12(16(23)21-18(22)26)8-11-14(19)10-7-9(2)4-5-13(10)25-15(11)20/h3-5,7-8,14,20,24H,1,6H2,2H3,(H,21,23,26)/b11-8?,20-15-
InChIKeyOBVJZTPTVUWPOO-YPMFRLDKSA-N
XLogP3.84
TPSA91.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-imino-6-methyl-4H-chromen-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(4-chloro-2-imino-6-methyl-4H-chromen-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one (CID 136656814) is 5-[(4-chloro-2-imino-6-methyl-4H-chromen-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(4-chloro-2-imino-6-methyl-4H-chromen-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(4-chloro-2-imino-6-methyl-4H-chromen-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one is [H]/N=C1\Oc2ccc(C)cc2C(Cl)C1=Cc1c(O)n(CC=C)c(=S)[nH]c1=O.
What is the InChIKey of 5-[(4-chloro-2-imino-6-methyl-4H-chromen-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is OBVJZTPTVUWPOO-YPMFRLDKSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c1-3-6-22-17(24)12(16(23)21-18(22)26)8-11-14(19)10-7-9(2)4-5-13(10)25-15(11)20/h3-5,7-8,14,20,24H,1,6H2,2H3,(H,21,23,26)/b11-8?,20-15-.
What are the key properties of 5-[(4-chloro-2-imino-6-methyl-4H-chromen-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
5-[(4-chloro-2-imino-6-methyl-4H-chromen-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 389.86 g/mol, XLogP of 3.84, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2-imino-6-methyl-4H-chromen-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136656814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).