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

C10H10ClN2O2S2- — CID 86592512

IUPAC(2S)-2-(chloromethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
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)/p-1/t7-/m0/s1
InChIKeyTVSMXRQNPUGRMJ-ZETCQYMHSA-M
MW289.79 g/mol
LogP1.85
Rot. Bonds2

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

(2S)-2-(chloromethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 86592512) has the molecular formula C10H10ClN2O2S2- and a molecular weight of 289.79 g/mol. Its IUPAC name is (2S)-2-(chloromethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name(2S)-2-(chloromethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID86592512
Molecular FormulaC10H10ClN2O2S2-
Molecular Weight289.79 g/mol
Exact Mass288.99
IUPAC Name(2S)-2-(chloromethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
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)/p-1/t7-/m0/s1
InChIKeyTVSMXRQNPUGRMJ-ZETCQYMHSA-M
XLogP1.85
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-carboxylate?
The IUPAC name of (2S)-2-(chloromethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 86592512) is (2S)-2-(chloromethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for (2S)-2-(chloromethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for (2S)-2-(chloromethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate 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-carboxylate?
The InChIKey is TVSMXRQNPUGRMJ-ZETCQYMHSA-M. 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)/p-1/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-carboxylate?
(2S)-2-(chloromethyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 289.79 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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-carboxylate is sourced from PubChem (CID 86592512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).