methyl 2-[[2-(6-chloro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate

C19H15ClN2O4S — CID 89427355

IUPACmethyl 2-[[2-(6-chloro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2ccc(Cl)nc2)O3)s1
InChIInChI=1S/C19H15ClN2O4S/c1-24-18(23)16-10-22-19(27-16)25-13-4-6-14-11(8-13)2-5-15(26-14)12-3-7-17(20)21-9-12/h3-4,6-10,15H,2,5H2,1H3
InChIKeyIQHWXQVUGXBBLQ-UHFFFAOYSA-N
MW402.86 g/mol
LogP4.84
Rot. Bonds4

About methyl 2-[[2-(6-chloro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate

methyl 2-[[2-(6-chloro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate (PubChem CID 89427355) has the molecular formula C19H15ClN2O4S and a molecular weight of 402.86 g/mol. Its IUPAC name is methyl 2-[[2-(6-chloro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(6-chloro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate
PubChem CID89427355
Molecular FormulaC19H15ClN2O4S
Molecular Weight402.86 g/mol
Exact Mass402.04
IUPAC Namemethyl 2-[[2-(6-chloro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2ccc(Cl)nc2)O3)s1
InChIInChI=1S/C19H15ClN2O4S/c1-24-18(23)16-10-22-19(27-16)25-13-4-6-14-11(8-13)2-5-15(26-14)12-3-7-17(20)21-9-12/h3-4,6-10,15H,2,5H2,1H3
InChIKeyIQHWXQVUGXBBLQ-UHFFFAOYSA-N
XLogP4.84
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(6-chloro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(6-chloro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[2-(6-chloro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate (CID 89427355) is methyl 2-[[2-(6-chloro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[2-(6-chloro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[2-(6-chloro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2ccc(Cl)nc2)O3)s1.
What is the InChIKey of methyl 2-[[2-(6-chloro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate?
The InChIKey is IQHWXQVUGXBBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O4S/c1-24-18(23)16-10-22-19(27-16)25-13-4-6-14-11(8-13)2-5-15(26-14)12-3-7-17(20)21-9-12/h3-4,6-10,15H,2,5H2,1H3.
What are the key properties of methyl 2-[[2-(6-chloro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate?
methyl 2-[[2-(6-chloro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate has a molecular weight of 402.86 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(6-chloro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 89427355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).