phenyl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate

C16H12ClN3O2S — CID 52951658

IUPACphenyl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate
SMILESO=C(/N=c1\sccn1Cc1ccc(Cl)nc1)Oc1ccccc1
InChIInChI=1S/C16H12ClN3O2S/c17-14-7-6-12(10-18-14)11-20-8-9-23-15(20)19-16(21)22-13-4-2-1-3-5-13/h1-10H,11H2/b19-15-
InChIKeyUVEGWXUVRDQLGD-CYVLTUHYSA-N
MW345.81 g/mol
LogP3.75
Rot. Bonds3

About phenyl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate

phenyl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate (PubChem CID 52951658) has the molecular formula C16H12ClN3O2S and a molecular weight of 345.81 g/mol. Its IUPAC name is phenyl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate.

Molecular Properties

Compound Namephenyl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate
PubChem CID52951658
Molecular FormulaC16H12ClN3O2S
Molecular Weight345.81 g/mol
Exact Mass345.03
IUPAC Namephenyl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate
SMILESO=C(/N=c1\sccn1Cc1ccc(Cl)nc1)Oc1ccccc1
InChIInChI=1S/C16H12ClN3O2S/c17-14-7-6-12(10-18-14)11-20-8-9-23-15(20)19-16(21)22-13-4-2-1-3-5-13/h1-10H,11H2/b19-15-
InChIKeyUVEGWXUVRDQLGD-CYVLTUHYSA-N
XLogP3.75
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate?
The IUPAC name of phenyl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate (CID 52951658) is phenyl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate.
What is the SMILES notation for phenyl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate?
The canonical SMILES for phenyl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate is O=C(/N=c1\sccn1Cc1ccc(Cl)nc1)Oc1ccccc1.
What is the InChIKey of phenyl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate?
The InChIKey is UVEGWXUVRDQLGD-CYVLTUHYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S/c17-14-7-6-12(10-18-14)11-20-8-9-23-15(20)19-16(21)22-13-4-2-1-3-5-13/h1-10H,11H2/b19-15-.
What are the key properties of phenyl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate?
phenyl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate has a molecular weight of 345.81 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate is sourced from PubChem (CID 52951658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).