methyl 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-5-carboxylate

C14H13ClN2O3S — CID 61361803

IUPACmethyl 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCOc3ccccc3C2)nc1Cl
InChIInChI=1S/C14H13ClN2O3S/c1-19-13(18)11-12(15)16-14(21-11)17-6-7-20-10-5-3-2-4-9(10)8-17/h2-5H,6-8H2,1H3
InChIKeySEVGZFLNFCFVNY-UHFFFAOYSA-N
MW324.79 g/mol
LogP2.98
Rot. Bonds2

About methyl 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-5-carboxylate (PubChem CID 61361803) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is methyl 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-5-carboxylate
PubChem CID61361803
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Namemethyl 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCOc3ccccc3C2)nc1Cl
InChIInChI=1S/C14H13ClN2O3S/c1-19-13(18)11-12(15)16-14(21-11)17-6-7-20-10-5-3-2-4-9(10)8-17/h2-5H,6-8H2,1H3
InChIKeySEVGZFLNFCFVNY-UHFFFAOYSA-N
XLogP2.98
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-5-carboxylate (CID 61361803) is methyl 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2CCOc3ccccc3C2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is SEVGZFLNFCFVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-19-13(18)11-12(15)16-14(21-11)17-6-7-20-10-5-3-2-4-9(10)8-17/h2-5H,6-8H2,1H3.
What are the key properties of methyl 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 324.79 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 61361803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).