2-[[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid

C14H14N2O3S2 — CID 139610909

IUPAC2-[[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid
SMILESCN(C)c1ccc(C=C2N=C(SCC(=O)O)SC2=O)cc1
InChIInChI=1S/C14H14N2O3S2/c1-16(2)10-5-3-9(4-6-10)7-11-13(19)21-14(15-11)20-8-12(17)18/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyOKFRHTFMTFSUJH-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.54
Rot. Bonds4

About 2-[[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid

2-[[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid (PubChem CID 139610909) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid
PubChem CID139610909
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name2-[[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid
SMILESCN(C)c1ccc(C=C2N=C(SCC(=O)O)SC2=O)cc1
InChIInChI=1S/C14H14N2O3S2/c1-16(2)10-5-3-9(4-6-10)7-11-13(19)21-14(15-11)20-8-12(17)18/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyOKFRHTFMTFSUJH-UHFFFAOYSA-N
XLogP2.54
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(dimethylamino)phenyl]methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2922492
2-[[4-[(2-bromophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid
CID 139610965
(4E)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 5296362
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-3-phenylimidazol-4-one
CID 5293429
ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230692
2-[4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenoxy]acetate
CID 2278495
(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one
CID 2181241
[5-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-methoxyphenyl] acetate
CID 803661
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-2-phenylimidazol-4-one
CID 46898573
3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1416320
[2-bromo-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
CID 2297026
tert-butyl 2-[(4Z)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate
CID 139475645

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid (CID 139610909) is 2-[[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid is CN(C)c1ccc(C=C2N=C(SCC(=O)O)SC2=O)cc1.
What is the InChIKey of 2-[[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is OKFRHTFMTFSUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-16(2)10-5-3-9(4-6-10)7-11-13(19)21-14(15-11)20-8-12(17)18/h3-7H,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid?
2-[[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 322.41 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 139610909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).