(6Z)-6-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C18H15ClN6OS — CID 5431409

IUPAC(6Z)-6-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2c(C)nn(-c3ccccc3)c2Cl)/C(=O)N=C2SC(CC)=NN2/1
InChIInChI=1S/C18H15ClN6OS/c1-3-14-23-25-16(20)13(17(26)21-18(25)27-14)9-12-10(2)22-24(15(12)19)11-7-5-4-6-8-11/h4-9,20H,3H2,1-2H3/b13-9-,20-16-
InChIKeyIWCYENBWEJPXTF-MEHLXETNSA-N
MW398.88 g/mol
LogP3.86
Rot. Bonds3

About (6Z)-6-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 5431409) has the molecular formula C18H15ClN6OS and a molecular weight of 398.88 g/mol. Its IUPAC name is (6Z)-6-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID5431409
Molecular FormulaC18H15ClN6OS
Molecular Weight398.88 g/mol
Exact Mass398.07
IUPAC Name(6Z)-6-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2c(C)nn(-c3ccccc3)c2Cl)/C(=O)N=C2SC(CC)=NN2/1
InChIInChI=1S/C18H15ClN6OS/c1-3-14-23-25-16(20)13(17(26)21-18(25)27-14)9-12-10(2)22-24(15(12)19)11-7-5-4-6-8-11/h4-9,20H,3H2,1-2H3/b13-9-,20-16-
InChIKeyIWCYENBWEJPXTF-MEHLXETNSA-N
XLogP3.86
TPSA86.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 5431409) is (6Z)-6-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2c(C)nn(-c3ccccc3)c2Cl)/C(=O)N=C2SC(CC)=NN2/1.
What is the InChIKey of (6Z)-6-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is IWCYENBWEJPXTF-MEHLXETNSA-N. The full InChI is InChI=1S/C18H15ClN6OS/c1-3-14-23-25-16(20)13(17(26)21-18(25)27-14)9-12-10(2)22-24(15(12)19)11-7-5-4-6-8-11/h4-9,20H,3H2,1-2H3/b13-9-,20-16-.
What are the key properties of (6Z)-6-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 398.88 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 5431409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).