[3-(2-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid

C14H16N2O3S — CID 166732006

IUPAC[3-(2-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid
SMILESCCCCc1ccccc1N1C(=O)CSC1=NC(=O)O
InChIInChI=1S/C14H16N2O3S/c1-2-3-6-10-7-4-5-8-11(10)16-12(17)9-20-13(16)15-14(18)19/h4-5,7-8H,2-3,6,9H2,1H3,(H,18,19)
InChIKeyQHKKHUOXCNFZQO-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.14
Rot. Bonds4

About [3-(2-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid

[3-(2-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid (PubChem CID 166732006) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is [3-(2-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid.

Molecular Properties

Compound Name[3-(2-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid
PubChem CID166732006
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name[3-(2-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid
SMILESCCCCc1ccccc1N1C(=O)CSC1=NC(=O)O
InChIInChI=1S/C14H16N2O3S/c1-2-3-6-10-7-4-5-8-11(10)16-12(17)9-20-13(16)15-14(18)19/h4-5,7-8H,2-3,6,9H2,1H3,(H,18,19)
InChIKeyQHKKHUOXCNFZQO-UHFFFAOYSA-N
XLogP3.14
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid?
The IUPAC name of [3-(2-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid (CID 166732006) is [3-(2-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid.
What is the SMILES notation for [3-(2-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid?
The canonical SMILES for [3-(2-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid is CCCCc1ccccc1N1C(=O)CSC1=NC(=O)O.
What is the InChIKey of [3-(2-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid?
The InChIKey is QHKKHUOXCNFZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-3-6-10-7-4-5-8-11(10)16-12(17)9-20-13(16)15-14(18)19/h4-5,7-8H,2-3,6,9H2,1H3,(H,18,19).
What are the key properties of [3-(2-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid?
[3-(2-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid has a molecular weight of 292.36 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-butylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid is sourced from PubChem (CID 166732006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).