(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-imino-1,3-thiazolidin-4-one

C14H11ClN4OS — CID 138376612

IUPAC(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Cl)S1
InChIInChI=1S/C14H11ClN4OS/c1-8-10(7-11-13(20)17-14(16)21-11)12(15)19(18-8)9-5-3-2-4-6-9/h2-7H,1H3,(H2,16,17,20)/b11-7-
InChIKeyGMQPKCSKCODVAV-XFFZJAGNSA-N
MW318.79 g/mol
LogP2.97
Rot. Bonds2

About (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-imino-1,3-thiazolidin-4-one

(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 138376612) has the molecular formula C14H11ClN4OS and a molecular weight of 318.79 g/mol. Its IUPAC name is (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID138376612
Molecular FormulaC14H11ClN4OS
Molecular Weight318.79 g/mol
Exact Mass318.03
IUPAC Name(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Cl)S1
InChIInChI=1S/C14H11ClN4OS/c1-8-10(7-11-13(20)17-14(16)21-11)12(15)19(18-8)9-5-3-2-4-6-9/h2-7H,1H3,(H2,16,17,20)/b11-7-
InChIKeyGMQPKCSKCODVAV-XFFZJAGNSA-N
XLogP2.97
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_D(8)', '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 (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-imino-1,3-thiazolidin-4-one (CID 138376612) is (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\NC(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Cl)S1.
What is the InChIKey of (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is GMQPKCSKCODVAV-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H11ClN4OS/c1-8-10(7-11-13(20)17-14(16)21-11)12(15)19(18-8)9-5-3-2-4-6-9/h2-7H,1H3,(H2,16,17,20)/b11-7-.
What are the key properties of (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-imino-1,3-thiazolidin-4-one?
(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 318.79 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 138376612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).