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

C17H14ClN3O2S — CID 52951659

IUPAC(3-methylphenyl) (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate
SMILESCc1cccc(OC(=O)/N=c2\sccn2Cc2ccc(Cl)nc2)c1
InChIInChI=1S/C17H14ClN3O2S/c1-12-3-2-4-14(9-12)23-17(22)20-16-21(7-8-24-16)11-13-5-6-15(18)19-10-13/h2-10H,11H2,1H3/b20-16-
InChIKeyWMOPJLJQROQJSQ-SILNSSARSA-N
MW359.84 g/mol
LogP4.05
Rot. Bonds3

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

(3-methylphenyl) (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate (PubChem CID 52951659) has the molecular formula C17H14ClN3O2S and a molecular weight of 359.84 g/mol. Its IUPAC name is (3-methylphenyl) (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate.

Molecular Properties

Compound Name(3-methylphenyl) (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate
PubChem CID52951659
Molecular FormulaC17H14ClN3O2S
Molecular Weight359.84 g/mol
Exact Mass359.05
IUPAC Name(3-methylphenyl) (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate
SMILESCc1cccc(OC(=O)/N=c2\sccn2Cc2ccc(Cl)nc2)c1
InChIInChI=1S/C17H14ClN3O2S/c1-12-3-2-4-14(9-12)23-17(22)20-16-21(7-8-24-16)11-13-5-6-15(18)19-10-13/h2-10H,11H2,1H3/b20-16-
InChIKeyWMOPJLJQROQJSQ-SILNSSARSA-N
XLogP4.05
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 54.05
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 (3-methylphenyl) (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate?
The IUPAC name of (3-methylphenyl) (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate (CID 52951659) is (3-methylphenyl) (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate.
What is the SMILES notation for (3-methylphenyl) (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate?
The canonical SMILES for (3-methylphenyl) (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate is Cc1cccc(OC(=O)/N=c2\sccn2Cc2ccc(Cl)nc2)c1.
What is the InChIKey of (3-methylphenyl) (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate?
The InChIKey is WMOPJLJQROQJSQ-SILNSSARSA-N. The full InChI is InChI=1S/C17H14ClN3O2S/c1-12-3-2-4-14(9-12)23-17(22)20-16-21(7-8-24-16)11-13-5-6-15(18)19-10-13/h2-10H,11H2,1H3/b20-16-.
What are the key properties of (3-methylphenyl) (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate?
(3-methylphenyl) (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate has a molecular weight of 359.84 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate is sourced from PubChem (CID 52951659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).