naphthalen-2-yl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate

C20H16ClN3O2S — CID 44600105

IUPACnaphthalen-2-yl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate
SMILESO=C(/N=C1\SCCN1Cc1ccc(Cl)nc1)Oc1ccc2ccccc2c1
InChIInChI=1S/C20H16ClN3O2S/c21-18-8-5-14(12-22-18)13-24-9-10-27-19(24)23-20(25)26-17-7-6-15-3-1-2-4-16(15)11-17/h1-8,11-12H,9-10,13H2/b23-19-
InChIKeyOYGRAHQNZFETIC-NMWGTECJSA-N
MW397.89 g/mol
LogP4.99
Rot. Bonds3

About naphthalen-2-yl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate

naphthalen-2-yl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate (PubChem CID 44600105) has the molecular formula C20H16ClN3O2S and a molecular weight of 397.89 g/mol. Its IUPAC name is naphthalen-2-yl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate.

Molecular Properties

Compound Namenaphthalen-2-yl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate
PubChem CID44600105
Molecular FormulaC20H16ClN3O2S
Molecular Weight397.89 g/mol
Exact Mass397.07
IUPAC Namenaphthalen-2-yl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate
SMILESO=C(/N=C1\SCCN1Cc1ccc(Cl)nc1)Oc1ccc2ccccc2c1
InChIInChI=1S/C20H16ClN3O2S/c21-18-8-5-14(12-22-18)13-24-9-10-27-19(24)23-20(25)26-17-7-6-15-3-1-2-4-16(15)11-17/h1-8,11-12H,9-10,13H2/b23-19-
InChIKeyOYGRAHQNZFETIC-NMWGTECJSA-N
XLogP4.99
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate?
The IUPAC name of naphthalen-2-yl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate (CID 44600105) is naphthalen-2-yl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate.
What is the SMILES notation for naphthalen-2-yl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate?
The canonical SMILES for naphthalen-2-yl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate is O=C(/N=C1\SCCN1Cc1ccc(Cl)nc1)Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate?
The InChIKey is OYGRAHQNZFETIC-NMWGTECJSA-N. The full InChI is InChI=1S/C20H16ClN3O2S/c21-18-8-5-14(12-22-18)13-24-9-10-27-19(24)23-20(25)26-17-7-6-15-3-1-2-4-16(15)11-17/h1-8,11-12H,9-10,13H2/b23-19-.
What are the key properties of naphthalen-2-yl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate?
naphthalen-2-yl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate has a molecular weight of 397.89 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate is sourced from PubChem (CID 44600105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).