2-[[2-[[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid

C22H15F6N3O5S3 — CID 11399323

IUPAC2-[[2-[[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)CN1C(=O)/C(=C/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)SC1=S
InChIInChI=1S/C22H15F6N3O5S3/c23-21(24,25)12-1-10(2-13(4-12)22(26,27)28)11-3-14(38-9-11)5-15-19(36)31(20(37)39-15)8-17(33)29-6-16(32)30-7-18(34)35/h1-5,9H,6-8H2,(H,29,33)(H,30,32)(H,34,35)/b15-5-
InChIKeyIQUCTDNHZGJROI-WCSRMQSCSA-N
MW611.57 g/mol
LogP3.97
Rot. Bonds8

About 2-[[2-[[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid (PubChem CID 11399323) has the molecular formula C22H15F6N3O5S3 and a molecular weight of 611.57 g/mol. Its IUPAC name is 2-[[2-[[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid
PubChem CID11399323
Molecular FormulaC22H15F6N3O5S3
Molecular Weight611.57 g/mol
Exact Mass611.01
IUPAC Name2-[[2-[[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)CN1C(=O)/C(=C/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)SC1=S
InChIInChI=1S/C22H15F6N3O5S3/c23-21(24,25)12-1-10(2-13(4-12)22(26,27)28)11-3-14(38-9-11)5-15-19(36)31(20(37)39-15)8-17(33)29-6-16(32)30-7-18(34)35/h1-5,9H,6-8H2,(H,29,33)(H,30,32)(H,34,35)/b15-5-
InChIKeyIQUCTDNHZGJROI-WCSRMQSCSA-N
XLogP3.97
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.57
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid (CID 11399323) is 2-[[2-[[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)CN1C(=O)/C(=C/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)SC1=S.
What is the InChIKey of 2-[[2-[[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid?
The InChIKey is IQUCTDNHZGJROI-WCSRMQSCSA-N. The full InChI is InChI=1S/C22H15F6N3O5S3/c23-21(24,25)12-1-10(2-13(4-12)22(26,27)28)11-3-14(38-9-11)5-15-19(36)31(20(37)39-15)8-17(33)29-6-16(32)30-7-18(34)35/h1-5,9H,6-8H2,(H,29,33)(H,30,32)(H,34,35)/b15-5-.
What are the key properties of 2-[[2-[[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid?
2-[[2-[[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 611.57 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 11399323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).