(2S)-2-(chloromethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

C10H11ClN2O2S2 — CID 69349671

IUPAC(2S)-2-(chloromethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC=C(c2csc(=S)[nH]2)C[C@H]1CCl
InChIInChI=1S/C10H11ClN2O2S2/c11-4-7-3-6(1-2-13(7)10(14)15)8-5-17-9(16)12-8/h1,5,7H,2-4H2,(H,12,16)(H,14,15)/t7-/m0/s1
InChIKeyTVSMXRQNPUGRMJ-ZETCQYMHSA-N
MW290.80 g/mol
LogP3.18
Rot. Bonds2

About (2S)-2-(chloromethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

(2S)-2-(chloromethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 69349671) has the molecular formula C10H11ClN2O2S2 and a molecular weight of 290.80 g/mol. Its IUPAC name is (2S)-2-(chloromethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(chloromethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID69349671
Molecular FormulaC10H11ClN2O2S2
Molecular Weight290.80 g/mol
Exact Mass290.00
IUPAC Name(2S)-2-(chloromethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC=C(c2csc(=S)[nH]2)C[C@H]1CCl
InChIInChI=1S/C10H11ClN2O2S2/c11-4-7-3-6(1-2-13(7)10(14)15)8-5-17-9(16)12-8/h1,5,7H,2-4H2,(H,12,16)(H,14,15)/t7-/m0/s1
InChIKeyTVSMXRQNPUGRMJ-ZETCQYMHSA-N
XLogP3.18
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.80
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(chloromethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of (2S)-2-(chloromethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 69349671) is (2S)-2-(chloromethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(chloromethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(chloromethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is O=C(O)N1CC=C(c2csc(=S)[nH]2)C[C@H]1CCl.
What is the InChIKey of (2S)-2-(chloromethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is TVSMXRQNPUGRMJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11ClN2O2S2/c11-4-7-3-6(1-2-13(7)10(14)15)8-5-17-9(16)12-8/h1,5,7H,2-4H2,(H,12,16)(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-(chloromethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
(2S)-2-(chloromethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 290.80 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(chloromethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 69349671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).