propan-2-yl (2R,4S)-2-(2-chlorophenyl)-3-heptanoyl-1,3-thiazolidine-4-carboxylate

C20H28ClNO3S — CID 7482440

IUPACpropan-2-yl (2R,4S)-2-(2-chlorophenyl)-3-heptanoyl-1,3-thiazolidine-4-carboxylate
SMILESCCCCCCC(=O)N1[C@@H](C(=O)OC(C)C)CS[C@@H]1c1ccccc1Cl
InChIInChI=1S/C20H28ClNO3S/c1-4-5-6-7-12-18(23)22-17(20(24)25-14(2)3)13-26-19(22)15-10-8-9-11-16(15)21/h8-11,14,17,19H,4-7,12-13H2,1-3H3/t17-,19-/m1/s1
InChIKeyMHCMXZWCNDSPFT-IEBWSBKVSA-N
MW397.97 g/mol
LogP5.20
Rot. Bonds8

About propan-2-yl (2R,4S)-2-(2-chlorophenyl)-3-heptanoyl-1,3-thiazolidine-4-carboxylate

propan-2-yl (2R,4S)-2-(2-chlorophenyl)-3-heptanoyl-1,3-thiazolidine-4-carboxylate (PubChem CID 7482440) has the molecular formula C20H28ClNO3S and a molecular weight of 397.97 g/mol. Its IUPAC name is propan-2-yl (2R,4S)-2-(2-chlorophenyl)-3-heptanoyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,4S)-2-(2-chlorophenyl)-3-heptanoyl-1,3-thiazolidine-4-carboxylate
PubChem CID7482440
Molecular FormulaC20H28ClNO3S
Molecular Weight397.97 g/mol
Exact Mass397.15
IUPAC Namepropan-2-yl (2R,4S)-2-(2-chlorophenyl)-3-heptanoyl-1,3-thiazolidine-4-carboxylate
SMILESCCCCCCC(=O)N1[C@@H](C(=O)OC(C)C)CS[C@@H]1c1ccccc1Cl
InChIInChI=1S/C20H28ClNO3S/c1-4-5-6-7-12-18(23)22-17(20(24)25-14(2)3)13-26-19(22)15-10-8-9-11-16(15)21/h8-11,14,17,19H,4-7,12-13H2,1-3H3/t17-,19-/m1/s1
InChIKeyMHCMXZWCNDSPFT-IEBWSBKVSA-N
XLogP5.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.97
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2S,4R)-2-(2-chlorophenyl)-3-heptanoyl-1,3-thiazolidine-4-carboxylate
CID 7482437
propyl (2R,4S)-2-(2-chlorophenyl)-3-hexanoyl-1,3-thiazolidine-4-carboxylate
CID 7439910
butyl 2-(2-chlorophenyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate
CID 4552881
2-methylpropyl 2-(2-chlorophenyl)-3-(3-methylbutanoyl)-1,3-thiazolidine-4-carboxylate
CID 42744586
(2R,4R)-2-(2-chlorophenyl)-3-(2-methoxyacetyl)-N-pentyl-1,3-thiazolidine-4-carboxamide
CID 7232108
propyl (2S,4R)-3-benzoyl-2-(2-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 7231770
(2R,4R)-N-butyl-2-(2-chlorophenyl)-3-(2-methoxyacetyl)-1,3-thiazolidine-4-carboxamide
CID 7419657
butyl 2-(2-chlorophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
CID 42744574
butyl 2-(2-chlorophenyl)-3-(2-phenylcyclopropanecarbonyl)-1,3-thiazolidine-4-carboxylate
CID 4020625
propyl (2R,4S)-2-(2-chlorophenyl)-3-(cyclobutanecarbonyl)-1,3-thiazolidine-4-carboxylate
CID 7416813
ethyl 2-(2-chlorophenyl)-3-(2-fluorobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42728809
propyl 2-(2-chlorophenyl)-3-(naphthalene-2-carbonyl)-1,3-thiazolidine-4-carboxylate
CID 5203660

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,4S)-2-(2-chlorophenyl)-3-heptanoyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of propan-2-yl (2R,4S)-2-(2-chlorophenyl)-3-heptanoyl-1,3-thiazolidine-4-carboxylate (CID 7482440) is propan-2-yl (2R,4S)-2-(2-chlorophenyl)-3-heptanoyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for propan-2-yl (2R,4S)-2-(2-chlorophenyl)-3-heptanoyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for propan-2-yl (2R,4S)-2-(2-chlorophenyl)-3-heptanoyl-1,3-thiazolidine-4-carboxylate is CCCCCCC(=O)N1[C@@H](C(=O)OC(C)C)CS[C@@H]1c1ccccc1Cl.
What is the InChIKey of propan-2-yl (2R,4S)-2-(2-chlorophenyl)-3-heptanoyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is MHCMXZWCNDSPFT-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H28ClNO3S/c1-4-5-6-7-12-18(23)22-17(20(24)25-14(2)3)13-26-19(22)15-10-8-9-11-16(15)21/h8-11,14,17,19H,4-7,12-13H2,1-3H3/t17-,19-/m1/s1.
What are the key properties of propan-2-yl (2R,4S)-2-(2-chlorophenyl)-3-heptanoyl-1,3-thiazolidine-4-carboxylate?
propan-2-yl (2R,4S)-2-(2-chlorophenyl)-3-heptanoyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 397.97 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,4S)-2-(2-chlorophenyl)-3-heptanoyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 7482440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).