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

C16H14ClN3OS — CID 137173179

IUPAC(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2cccn2C)S1
InChIInChI=1S/C16H14ClN3OS/c1-10-12(17)6-3-7-13(10)18-16-19-15(21)14(22-16)9-11-5-4-8-20(11)2/h3-9H,1-2H3,(H,18,19,21)/b14-9-
InChIKeySDNZCAFJWHHFPC-ZROIWOOFSA-N
MW331.83 g/mol
LogP3.88
Rot. Bonds2

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

(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137173179) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137173179
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC Name(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2cccn2C)S1
InChIInChI=1S/C16H14ClN3OS/c1-10-12(17)6-3-7-13(10)18-16-19-15(21)14(22-16)9-11-5-4-8-20(11)2/h3-9H,1-2H3,(H,18,19,21)/b14-9-
InChIKeySDNZCAFJWHHFPC-ZROIWOOFSA-N
XLogP3.88
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 137059509
(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137129194
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 137079600
(5E)-2-(2-fluorophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135529226
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135628212
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137128991
(5E)-2-(3,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135444302
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135448778
2-(4-bromophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135463852
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135708558
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137018025
(5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 137080124

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 137173179) is (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one is Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2cccn2C)S1.
What is the InChIKey of (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is SDNZCAFJWHHFPC-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c1-10-12(17)6-3-7-13(10)18-16-19-15(21)14(22-16)9-11-5-4-8-20(11)2/h3-9H,1-2H3,(H,18,19,21)/b14-9-.
What are the key properties of (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 331.83 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137173179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).