trichloromethyl N-phenylmethoxy-N-[(3R,6S)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidin-3-yl]carbamate

C18H20Cl3N3O4S2 — CID 122436935

IUPACtrichloromethyl N-phenylmethoxy-N-[(3R,6S)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidin-3-yl]carbamate
SMILESO=C([C@@H]1CC[C@@H](N(OCc2ccccc2)C(=O)OC(Cl)(Cl)Cl)CN1)N1CCSC1=S
InChIInChI=1S/C18H20Cl3N3O4S2/c19-18(20,21)28-16(26)24(27-11-12-4-2-1-3-5-12)13-6-7-14(22-10-13)15(25)23-8-9-30-17(23)29/h1-5,13-14,22H,6-11H2/t13-,14+/m1/s1
InChIKeyXNYLGBFDODZLTO-KGLIPLIRSA-N
MW512.87 g/mol
LogP3.87
Rot. Bonds5

About trichloromethyl N-phenylmethoxy-N-[(3R,6S)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidin-3-yl]carbamate

trichloromethyl N-phenylmethoxy-N-[(3R,6S)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidin-3-yl]carbamate (PubChem CID 122436935) has the molecular formula C18H20Cl3N3O4S2 and a molecular weight of 512.87 g/mol. Its IUPAC name is trichloromethyl N-phenylmethoxy-N-[(3R,6S)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametrichloromethyl N-phenylmethoxy-N-[(3R,6S)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidin-3-yl]carbamate
PubChem CID122436935
Molecular FormulaC18H20Cl3N3O4S2
Molecular Weight512.87 g/mol
Exact Mass511.00
IUPAC Nametrichloromethyl N-phenylmethoxy-N-[(3R,6S)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidin-3-yl]carbamate
SMILESO=C([C@@H]1CC[C@@H](N(OCc2ccccc2)C(=O)OC(Cl)(Cl)Cl)CN1)N1CCSC1=S
InChIInChI=1S/C18H20Cl3N3O4S2/c19-18(20,21)28-16(26)24(27-11-12-4-2-1-3-5-12)13-6-7-14(22-10-13)15(25)23-8-9-30-17(23)29/h1-5,13-14,22H,6-11H2/t13-,14+/m1/s1
InChIKeyXNYLGBFDODZLTO-KGLIPLIRSA-N
XLogP3.87
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.87
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trichloromethyl N-phenylmethoxy-N-[(3R,6S)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidin-3-yl]carbamate?
The IUPAC name of trichloromethyl N-phenylmethoxy-N-[(3R,6S)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidin-3-yl]carbamate (CID 122436935) is trichloromethyl N-phenylmethoxy-N-[(3R,6S)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidin-3-yl]carbamate.
What is the SMILES notation for trichloromethyl N-phenylmethoxy-N-[(3R,6S)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidin-3-yl]carbamate?
The canonical SMILES for trichloromethyl N-phenylmethoxy-N-[(3R,6S)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidin-3-yl]carbamate is O=C([C@@H]1CC[C@@H](N(OCc2ccccc2)C(=O)OC(Cl)(Cl)Cl)CN1)N1CCSC1=S.
What is the InChIKey of trichloromethyl N-phenylmethoxy-N-[(3R,6S)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidin-3-yl]carbamate?
The InChIKey is XNYLGBFDODZLTO-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H20Cl3N3O4S2/c19-18(20,21)28-16(26)24(27-11-12-4-2-1-3-5-12)13-6-7-14(22-10-13)15(25)23-8-9-30-17(23)29/h1-5,13-14,22H,6-11H2/t13-,14+/m1/s1.
What are the key properties of trichloromethyl N-phenylmethoxy-N-[(3R,6S)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidin-3-yl]carbamate?
trichloromethyl N-phenylmethoxy-N-[(3R,6S)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidin-3-yl]carbamate has a molecular weight of 512.87 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trichloromethyl N-phenylmethoxy-N-[(3R,6S)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 122436935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).