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

C30H17NO3S7 — CID 149219186

IUPAC2-[(5Z)-5-[[5-[5-[5-[5-(2-benzothiophen-1-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6scc7ccccc67)s5)s4)s3)s2)SC1=S
InChIInChI=1S/C30H17NO3S7/c32-27(33)14-31-29(34)26(41-30(31)35)13-17-5-6-19(37-17)20-7-8-21(38-20)22-9-10-23(39-22)24-11-12-25(40-24)28-18-4-2-1-3-16(18)15-36-28/h1-13,15H,14H2,(H,32,33)/b26-13-
InChIKeyXICGKGYNPQZTNN-ZMFRSBBQSA-N
MW663.94 g/mol
LogP10.10
Rot. Bonds7

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

2-[(5Z)-5-[[5-[5-[5-[5-(2-benzothiophen-1-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 149219186) has the molecular formula C30H17NO3S7 and a molecular weight of 663.94 g/mol. Its IUPAC name is 2-[(5Z)-5-[[5-[5-[5-[5-(2-benzothiophen-1-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[5-[5-[5-[5-(2-benzothiophen-1-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID149219186
Molecular FormulaC30H17NO3S7
Molecular Weight663.94 g/mol
Exact Mass662.93
IUPAC Name2-[(5Z)-5-[[5-[5-[5-[5-(2-benzothiophen-1-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6scc7ccccc67)s5)s4)s3)s2)SC1=S
InChIInChI=1S/C30H17NO3S7/c32-27(33)14-31-29(34)26(41-30(31)35)13-17-5-6-19(37-17)20-7-8-21(38-20)22-9-10-23(39-22)24-11-12-25(40-24)28-18-4-2-1-3-16(18)15-36-28/h1-13,15H,14H2,(H,32,33)/b26-13-
InChIKeyXICGKGYNPQZTNN-ZMFRSBBQSA-N
XLogP10.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.94
LogP ≤ 510.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2-[5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
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2-[5-[[5-[5-[4-(N-[4-[5-[5-[[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]thiophen-2-yl]phenyl]-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
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2-[(5Z)-5-[[5-[3-hexyl-5-[3-hexyl-5-(4-hexyl-5-pyren-1-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 152786841
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
(5Z)-3-decyl-5-[[5-[5-[(Z)-(3-decyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
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(5E)-5-[(5-phenylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 9252281
2-[(5E)-5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 88946266
2-[5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4306992

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[5-[5-[5-[5-(2-benzothiophen-1-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[[5-[5-[5-[5-(2-benzothiophen-1-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 149219186) is 2-[(5Z)-5-[[5-[5-[5-[5-(2-benzothiophen-1-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[[5-[5-[5-[5-(2-benzothiophen-1-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[[5-[5-[5-[5-(2-benzothiophen-1-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6scc7ccccc67)s5)s4)s3)s2)SC1=S.
What is the InChIKey of 2-[(5Z)-5-[[5-[5-[5-[5-(2-benzothiophen-1-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is XICGKGYNPQZTNN-ZMFRSBBQSA-N. The full InChI is InChI=1S/C30H17NO3S7/c32-27(33)14-31-29(34)26(41-30(31)35)13-17-5-6-19(37-17)20-7-8-21(38-20)22-9-10-23(39-22)24-11-12-25(40-24)28-18-4-2-1-3-16(18)15-36-28/h1-13,15H,14H2,(H,32,33)/b26-13-.
What are the key properties of 2-[(5Z)-5-[[5-[5-[5-[5-(2-benzothiophen-1-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[[5-[5-[5-[5-(2-benzothiophen-1-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 663.94 g/mol, XLogP of 10.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[5-[5-[5-[5-(2-benzothiophen-1-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 149219186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).