(5Z)-5-[[1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C21H16N2O3S — CID 168953788

IUPAC(5Z)-5-[[1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccn(-c3ccc(OCc4ccccc4)cc3)c2)S1
InChIInChI=1S/C21H16N2O3S/c24-20-19(27-21(25)22-20)12-16-10-11-23(13-16)17-6-8-18(9-7-17)26-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,22,24,25)/b19-12-
InChIKeyZMFUGFIAQCVCOY-UNOMPAQXSA-N
MW376.44 g/mol
LogP4.38
Rot. Bonds5

About (5Z)-5-[[1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 168953788) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is (5Z)-5-[[1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID168953788
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name(5Z)-5-[[1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccn(-c3ccc(OCc4ccccc4)cc3)c2)S1
InChIInChI=1S/C21H16N2O3S/c24-20-19(27-21(25)22-20)12-16-10-11-23(13-16)17-6-8-18(9-7-17)26-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,22,24,25)/b19-12-
InChIKeyZMFUGFIAQCVCOY-UNOMPAQXSA-N
XLogP4.38
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836336
5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3791203
(5Z)-5-[[4-(thiophen-3-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46233519
3-(2-phenylethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910408
(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 91690869
5-[[4-[5-[4-[5-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pentoxy]phenoxy]pentoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 142633467
(5E)-3-(4-methylphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6380485
(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-2-phenylmethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 56662949
sodium;hydride;(5E)-5-[[4-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 158285603
(5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87224616
5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4149786
(5Z)-5-[[6-[(3-aminophenyl)methoxy]naphthalen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 23356927

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 168953788) is (5Z)-5-[[1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccn(-c3ccc(OCc4ccccc4)cc3)c2)S1.
What is the InChIKey of (5Z)-5-[[1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZMFUGFIAQCVCOY-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H16N2O3S/c24-20-19(27-21(25)22-20)12-16-10-11-23(13-16)17-6-8-18(9-7-17)26-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,22,24,25)/b19-12-.
What are the key properties of (5Z)-5-[[1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 376.44 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 168953788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).