(4S)-3-(5-bromofuran-2-carbonyl)-N-[(2S)-butan-2-yl]-1,3-thiazolidine-4-carboxamide

C13H17BrN2O3S — CID 97315914

IUPAC(4S)-3-(5-bromofuran-2-carbonyl)-N-[(2S)-butan-2-yl]-1,3-thiazolidine-4-carboxamide
SMILESCC[C@H](C)NC(=O)[C@H]1CSCN1C(=O)c1ccc(Br)o1
InChIInChI=1S/C13H17BrN2O3S/c1-3-8(2)15-12(17)9-6-20-7-16(9)13(18)10-4-5-11(14)19-10/h4-5,8-9H,3,6-7H2,1-2H3,(H,15,17)/t8-,9+/m0/s1
InChIKeyFKSRNCSCSXSEBE-DTWKUNHWSA-N
MW361.26 g/mol
LogP2.47
Rot. Bonds4

About (4S)-3-(5-bromofuran-2-carbonyl)-N-[(2S)-butan-2-yl]-1,3-thiazolidine-4-carboxamide

(4S)-3-(5-bromofuran-2-carbonyl)-N-[(2S)-butan-2-yl]-1,3-thiazolidine-4-carboxamide (PubChem CID 97315914) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is (4S)-3-(5-bromofuran-2-carbonyl)-N-[(2S)-butan-2-yl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-3-(5-bromofuran-2-carbonyl)-N-[(2S)-butan-2-yl]-1,3-thiazolidine-4-carboxamide
PubChem CID97315914
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name(4S)-3-(5-bromofuran-2-carbonyl)-N-[(2S)-butan-2-yl]-1,3-thiazolidine-4-carboxamide
SMILESCC[C@H](C)NC(=O)[C@H]1CSCN1C(=O)c1ccc(Br)o1
InChIInChI=1S/C13H17BrN2O3S/c1-3-8(2)15-12(17)9-6-20-7-16(9)13(18)10-4-5-11(14)19-10/h4-5,8-9H,3,6-7H2,1-2H3,(H,15,17)/t8-,9+/m0/s1
InChIKeyFKSRNCSCSXSEBE-DTWKUNHWSA-N
XLogP2.47
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-(5-bromofuran-2-carbonyl)-N-[(2S)-butan-2-yl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-3-(5-bromofuran-2-carbonyl)-N-[(2S)-butan-2-yl]-1,3-thiazolidine-4-carboxamide (CID 97315914) is (4S)-3-(5-bromofuran-2-carbonyl)-N-[(2S)-butan-2-yl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-3-(5-bromofuran-2-carbonyl)-N-[(2S)-butan-2-yl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-3-(5-bromofuran-2-carbonyl)-N-[(2S)-butan-2-yl]-1,3-thiazolidine-4-carboxamide is CC[C@H](C)NC(=O)[C@H]1CSCN1C(=O)c1ccc(Br)o1.
What is the InChIKey of (4S)-3-(5-bromofuran-2-carbonyl)-N-[(2S)-butan-2-yl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is FKSRNCSCSXSEBE-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-3-8(2)15-12(17)9-6-20-7-16(9)13(18)10-4-5-11(14)19-10/h4-5,8-9H,3,6-7H2,1-2H3,(H,15,17)/t8-,9+/m0/s1.
What are the key properties of (4S)-3-(5-bromofuran-2-carbonyl)-N-[(2S)-butan-2-yl]-1,3-thiazolidine-4-carboxamide?
(4S)-3-(5-bromofuran-2-carbonyl)-N-[(2S)-butan-2-yl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 361.26 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(5-bromofuran-2-carbonyl)-N-[(2S)-butan-2-yl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 97315914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).