2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid;1-propan-2-yl-4-[(E)-prop-1-enyl]benzene

C20H27NO3S — CID 142410383

IUPAC2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid;1-propan-2-yl-4-[(E)-prop-1-enyl]benzene
SMILESC/C=C/c1ccc(C(C)C)cc1.CC/C=C1/NC(=O)C(CC(=O)O)S1
InChIInChI=1S/C12H16.C8H11NO3S/c1-4-5-11-6-8-12(9-7-11)10(2)3;1-2-3-6-9-8(12)5(13-6)4-7(10)11/h4-10H,1-3H3;3,5H,2,4H2,1H3,(H,9,12)(H,10,11)/b5-4+;6-3-
InChIKeyIXZQXLQRWQIVLW-KHFLATKRSA-N
MW361.51 g/mol
LogP4.79
Rot. Bonds5

About 2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid;1-propan-2-yl-4-[(E)-prop-1-enyl]benzene

2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid;1-propan-2-yl-4-[(E)-prop-1-enyl]benzene (PubChem CID 142410383) has the molecular formula C20H27NO3S and a molecular weight of 361.51 g/mol. Its IUPAC name is 2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid;1-propan-2-yl-4-[(E)-prop-1-enyl]benzene.

Molecular Properties

Compound Name2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid;1-propan-2-yl-4-[(E)-prop-1-enyl]benzene
PubChem CID142410383
Molecular FormulaC20H27NO3S
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC Name2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid;1-propan-2-yl-4-[(E)-prop-1-enyl]benzene
SMILESC/C=C/c1ccc(C(C)C)cc1.CC/C=C1/NC(=O)C(CC(=O)O)S1
InChIInChI=1S/C12H16.C8H11NO3S/c1-4-5-11-6-8-12(9-7-11)10(2)3;1-2-3-6-9-8(12)5(13-6)4-7(10)11/h4-10H,1-3H3;3,5H,2,4H2,1H3,(H,9,12)(H,10,11)/b5-4+;6-3-
InChIKeyIXZQXLQRWQIVLW-KHFLATKRSA-N
XLogP4.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid;1-propan-2-yl-4-[(E)-prop-1-enyl]benzene?
The IUPAC name of 2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid;1-propan-2-yl-4-[(E)-prop-1-enyl]benzene (CID 142410383) is 2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid;1-propan-2-yl-4-[(E)-prop-1-enyl]benzene.
What is the SMILES notation for 2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid;1-propan-2-yl-4-[(E)-prop-1-enyl]benzene?
The canonical SMILES for 2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid;1-propan-2-yl-4-[(E)-prop-1-enyl]benzene is C/C=C/c1ccc(C(C)C)cc1.CC/C=C1/NC(=O)C(CC(=O)O)S1.
What is the InChIKey of 2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid;1-propan-2-yl-4-[(E)-prop-1-enyl]benzene?
The InChIKey is IXZQXLQRWQIVLW-KHFLATKRSA-N. The full InChI is InChI=1S/C12H16.C8H11NO3S/c1-4-5-11-6-8-12(9-7-11)10(2)3;1-2-3-6-9-8(12)5(13-6)4-7(10)11/h4-10H,1-3H3;3,5H,2,4H2,1H3,(H,9,12)(H,10,11)/b5-4+;6-3-.
What are the key properties of 2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid;1-propan-2-yl-4-[(E)-prop-1-enyl]benzene?
2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid;1-propan-2-yl-4-[(E)-prop-1-enyl]benzene has a molecular weight of 361.51 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid;1-propan-2-yl-4-[(E)-prop-1-enyl]benzene is sourced from PubChem (CID 142410383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).