N,N-diethylethanamine;2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C19H25N3O3S3 — CID 57357374

IUPACN,N-diethylethanamine;2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCN(CC)CC.CN1C(=C2SC(=S)N(CC(=O)O)C2=O)Sc2ccccc21
InChIInChI=1S/C13H10N2O3S3.C6H15N/c1-14-7-4-2-3-5-8(7)20-12(14)10-11(18)15(6-9(16)17)13(19)21-10;1-4-7(5-2)6-3/h2-5H,6H2,1H3,(H,16,17);4-6H2,1-3H3
InChIKeyQBVDHWCWNMADBL-UHFFFAOYSA-N
MW439.63 g/mol
LogP3.69
Rot. Bonds5

About N,N-diethylethanamine;2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

N,N-diethylethanamine;2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 57357374) has the molecular formula C19H25N3O3S3 and a molecular weight of 439.63 g/mol. Its IUPAC name is N,N-diethylethanamine;2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID57357374
Molecular FormulaC19H25N3O3S3
Molecular Weight439.63 g/mol
Exact Mass439.11
IUPAC NameN,N-diethylethanamine;2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCN(CC)CC.CN1C(=C2SC(=S)N(CC(=O)O)C2=O)Sc2ccccc21
InChIInChI=1S/C13H10N2O3S3.C6H15N/c1-14-7-4-2-3-5-8(7)20-12(14)10-11(18)15(6-9(16)17)13(19)21-10;1-4-7(5-2)6-3/h2-5H,6H2,1H3,(H,16,17);4-6H2,1-3H3
InChIKeyQBVDHWCWNMADBL-UHFFFAOYSA-N
XLogP3.69
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 53.69
H-Bond Donors ≤ 51
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 N,N-diethylethanamine;2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of N,N-diethylethanamine;2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 57357374) is N,N-diethylethanamine;2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for N,N-diethylethanamine;2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for N,N-diethylethanamine;2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCN(CC)CC.CN1C(=C2SC(=S)N(CC(=O)O)C2=O)Sc2ccccc21.
What is the InChIKey of N,N-diethylethanamine;2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is QBVDHWCWNMADBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S3.C6H15N/c1-14-7-4-2-3-5-8(7)20-12(14)10-11(18)15(6-9(16)17)13(19)21-10;1-4-7(5-2)6-3/h2-5H,6H2,1H3,(H,16,17);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
N,N-diethylethanamine;2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 439.63 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;2-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 57357374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).