(5Z)-5-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-4-(3-methoxyphenyl)imino-1,3-thiazolidin-2-one

C20H22N4O4S2 — CID 136899529

IUPAC(5Z)-5-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-4-(3-methoxyphenyl)imino-1,3-thiazolidin-2-one
SMILESCOc1cccc(/N=C2\NC(=O)S\C2=C/c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)c1
InChIInChI=1S/C20H22N4O4S2/c1-12-17(13(2)24(23-12)15-7-8-30(26,27)11-15)10-18-19(22-20(25)29-18)21-14-5-4-6-16(9-14)28-3/h4-6,9-10,15H,7-8,11H2,1-3H3,(H,21,22,25)/b18-10-/t15-/m0/s1
InChIKeyPGPRIQRGRSAQGR-PACYTGELSA-N
MW446.55 g/mol
LogP3.40
Rot. Bonds4

About (5Z)-5-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-4-(3-methoxyphenyl)imino-1,3-thiazolidin-2-one

(5Z)-5-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-4-(3-methoxyphenyl)imino-1,3-thiazolidin-2-one (PubChem CID 136899529) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is (5Z)-5-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-4-(3-methoxyphenyl)imino-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name(5Z)-5-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-4-(3-methoxyphenyl)imino-1,3-thiazolidin-2-one
PubChem CID136899529
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC Name(5Z)-5-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-4-(3-methoxyphenyl)imino-1,3-thiazolidin-2-one
SMILESCOc1cccc(/N=C2\NC(=O)S\C2=C/c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)c1
InChIInChI=1S/C20H22N4O4S2/c1-12-17(13(2)24(23-12)15-7-8-30(26,27)11-15)10-18-19(22-20(25)29-18)21-14-5-4-6-16(9-14)28-3/h4-6,9-10,15H,7-8,11H2,1-3H3,(H,21,22,25)/b18-10-/t15-/m0/s1
InChIKeyPGPRIQRGRSAQGR-PACYTGELSA-N
XLogP3.40
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[3,5-dimethyl-1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylidene]-4-(3-fluorophenyl)imino-1,3-thiazolidin-2-one
CID 136899522
(5Z)-4-(3-methoxyphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-one
CID 135634327
(E)-1-(2,4-dimethoxyphenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 9184736
N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-(3-methoxyphenyl)sulfanylacetamide
CID 134705733
(3Z)-5-chloro-3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1H-indol-2-one
CID 9185717
(3Z)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1-methylindol-2-one
CID 9188093
1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 9145799
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide
CID 9142879
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 9143080
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 9143083
3-chloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]benzamide
CID 9148640
3-chloro-N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]aniline
CID 9143213

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-4-(3-methoxyphenyl)imino-1,3-thiazolidin-2-one?
The IUPAC name of (5Z)-5-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-4-(3-methoxyphenyl)imino-1,3-thiazolidin-2-one (CID 136899529) is (5Z)-5-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-4-(3-methoxyphenyl)imino-1,3-thiazolidin-2-one.
What is the SMILES notation for (5Z)-5-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-4-(3-methoxyphenyl)imino-1,3-thiazolidin-2-one?
The canonical SMILES for (5Z)-5-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-4-(3-methoxyphenyl)imino-1,3-thiazolidin-2-one is COc1cccc(/N=C2\NC(=O)S\C2=C/c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)c1.
What is the InChIKey of (5Z)-5-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-4-(3-methoxyphenyl)imino-1,3-thiazolidin-2-one?
The InChIKey is PGPRIQRGRSAQGR-PACYTGELSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-12-17(13(2)24(23-12)15-7-8-30(26,27)11-15)10-18-19(22-20(25)29-18)21-14-5-4-6-16(9-14)28-3/h4-6,9-10,15H,7-8,11H2,1-3H3,(H,21,22,25)/b18-10-/t15-/m0/s1.
What are the key properties of (5Z)-5-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-4-(3-methoxyphenyl)imino-1,3-thiazolidin-2-one?
(5Z)-5-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-4-(3-methoxyphenyl)imino-1,3-thiazolidin-2-one has a molecular weight of 446.55 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-4-(3-methoxyphenyl)imino-1,3-thiazolidin-2-one is sourced from PubChem (CID 136899529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).