2-[(5Z)-5-(3-methyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C13H10N2O4S2 — CID 18600883

IUPAC2-[(5Z)-5-(3-methyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCN1/C(=C2/SC(=S)N(CC(=O)O)C2=O)Oc2ccccc21
InChIInChI=1S/C13H10N2O4S2/c1-14-7-4-2-3-5-8(7)19-12(14)10-11(18)15(6-9(16)17)13(20)21-10/h2-5H,6H2,1H3,(H,16,17)/b12-10-
InChIKeyCCOLQVLHZWALHZ-BENRWUELSA-N
MW322.37 g/mol
LogP1.63
Rot. Bonds2

About 2-[(5Z)-5-(3-methyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-(3-methyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 18600883) has the molecular formula C13H10N2O4S2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-[(5Z)-5-(3-methyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-(3-methyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID18600883
Molecular FormulaC13H10N2O4S2
Molecular Weight322.37 g/mol
Exact Mass322.01
IUPAC Name2-[(5Z)-5-(3-methyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCN1/C(=C2/SC(=S)N(CC(=O)O)C2=O)Oc2ccccc21
InChIInChI=1S/C13H10N2O4S2/c1-14-7-4-2-3-5-8(7)19-12(14)10-11(18)15(6-9(16)17)13(20)21-10/h2-5H,6H2,1H3,(H,16,17)/b12-10-
InChIKeyCCOLQVLHZWALHZ-BENRWUELSA-N
XLogP1.63
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.63
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

3-ethyl-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4649201
2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3037175
(5E)-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3035161
2-[5-(2,6-dimethylpyran-4-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 14093339
2-[(5Z)-4-oxo-2-sulfanylidene-5-[3-[(3R)-3-sulfobutyl]-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 98201513
2-[4-(1-methyl-2-oxoindol-3-ylidene)-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 171139227
5-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 11079439
2-[(5Z)-5-[(E,4Z)-2-methyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 58650763
2-[(5Z)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 71769156
2-[(5E)-5-(1-methyl-2-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2063680
N-benzyl-3-[(5E)-5-[3-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide
CID 6387731
2-[(2E,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(E,4E)-2-ethyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 59872410

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-(3-methyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-(3-methyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 18600883) is 2-[(5Z)-5-(3-methyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-(3-methyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-(3-methyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CN1/C(=C2/SC(=S)N(CC(=O)O)C2=O)Oc2ccccc21.
What is the InChIKey of 2-[(5Z)-5-(3-methyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is CCOLQVLHZWALHZ-BENRWUELSA-N. The full InChI is InChI=1S/C13H10N2O4S2/c1-14-7-4-2-3-5-8(7)19-12(14)10-11(18)15(6-9(16)17)13(20)21-10/h2-5H,6H2,1H3,(H,16,17)/b12-10-.
What are the key properties of 2-[(5Z)-5-(3-methyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-(3-methyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 322.37 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-(3-methyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 18600883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).