(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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Related Compounds

5-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4588144
(5E)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
CID 56687987
4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methylphenyl)-1H-imidazol-5-one
CID 135507169
(5E)-2-imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 154792609
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidenehydrazine
CID 699347
2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3800682
(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137120482
(NE)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydroxylamine
CID 6483733
(5Z)-5-[(2,4-dimethylphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154735586
4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid
CID 171127983
5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3264017
(5Z)-2-benzoyl-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-3-phenyl-1H-1,2,4-triazin-6-one
CID 155809565

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).