2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-methylamino]acetic acid

C19H14F2N2O4S3 — CID 11476897

IUPAC2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S
InChIInChI=1S/C19H14F2N2O4S3/c1-22(8-17(25)26)16(24)7-23-18(27)15(30-19(23)28)6-12-4-11(9-29-12)10-2-3-13(20)14(21)5-10/h2-6,9H,7-8H2,1H3,(H,25,26)/b15-6-
InChIKeyMJULQQXDZSAWRV-UUASQNMZSA-N
MW468.53 g/mol
LogP3.44
Rot. Bonds6

About 2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-methylamino]acetic acid

2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-methylamino]acetic acid (PubChem CID 11476897) has the molecular formula C19H14F2N2O4S3 and a molecular weight of 468.53 g/mol. Its IUPAC name is 2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-methylamino]acetic acid
PubChem CID11476897
Molecular FormulaC19H14F2N2O4S3
Molecular Weight468.53 g/mol
Exact Mass468.01
IUPAC Name2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S
InChIInChI=1S/C19H14F2N2O4S3/c1-22(8-17(25)26)16(24)7-23-18(27)15(30-19(23)28)6-12-4-11(9-29-12)10-2-3-13(20)14(21)5-10/h2-6,9H,7-8H2,1H3,(H,25,26)/b15-6-
InChIKeyMJULQQXDZSAWRV-UUASQNMZSA-N
XLogP3.44
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 6539635
CID 6539635
CID 20042578
CID 20042578
CID 11166937
CID 11166937
CID 11191670
CID 11191670
CID 11269059
CID 11269059
CID 11329692
CID 11329692
CID 11338865
CID 11338865
CID 11364221
CID 11364221
CID 11365100
CID 11365100
CID 11399323
CID 11399323
CID 11411019
CID 11411019
CID 11476718
CID 11476718

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-methylamino]acetic acid (CID 11476897) is 2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)CN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S.
What is the InChIKey of 2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-methylamino]acetic acid?
The InChIKey is MJULQQXDZSAWRV-UUASQNMZSA-N. The full InChI is InChI=1S/C19H14F2N2O4S3/c1-22(8-17(25)26)16(24)7-23-18(27)15(30-19(23)28)6-12-4-11(9-29-12)10-2-3-13(20)14(21)5-10/h2-6,9H,7-8H2,1H3,(H,25,26)/b15-6-.
What are the key properties of 2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-methylamino]acetic acid?
2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-methylamino]acetic acid has a molecular weight of 468.53 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-methylamino]acetic acid is sourced from PubChem (CID 11476897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).