methyl 4-chloro-2-(3,4-dihydro-2H-chromen-8-yl)-1,3-thiazole-5-carboxylate

C14H12ClNO3S — CID 114747173

IUPACmethyl 4-chloro-2-(3,4-dihydro-2H-chromen-8-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2cccc3c2OCCC3)nc1Cl
InChIInChI=1S/C14H12ClNO3S/c1-18-14(17)11-12(15)16-13(20-11)9-6-2-4-8-5-3-7-19-10(8)9/h2,4,6H,3,5,7H2,1H3
InChIKeyCJSBFBKBQHTZLS-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.58
Rot. Bonds2

About methyl 4-chloro-2-(3,4-dihydro-2H-chromen-8-yl)-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(3,4-dihydro-2H-chromen-8-yl)-1,3-thiazole-5-carboxylate (PubChem CID 114747173) has the molecular formula C14H12ClNO3S and a molecular weight of 309.77 g/mol. Its IUPAC name is methyl 4-chloro-2-(3,4-dihydro-2H-chromen-8-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(3,4-dihydro-2H-chromen-8-yl)-1,3-thiazole-5-carboxylate
PubChem CID114747173
Molecular FormulaC14H12ClNO3S
Molecular Weight309.77 g/mol
Exact Mass309.02
IUPAC Namemethyl 4-chloro-2-(3,4-dihydro-2H-chromen-8-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2cccc3c2OCCC3)nc1Cl
InChIInChI=1S/C14H12ClNO3S/c1-18-14(17)11-12(15)16-13(20-11)9-6-2-4-8-5-3-7-19-10(8)9/h2,4,6H,3,5,7H2,1H3
InChIKeyCJSBFBKBQHTZLS-UHFFFAOYSA-N
XLogP3.58
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(3,4-dihydro-2H-chromen-8-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(3,4-dihydro-2H-chromen-8-yl)-1,3-thiazole-5-carboxylate (CID 114747173) is methyl 4-chloro-2-(3,4-dihydro-2H-chromen-8-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(3,4-dihydro-2H-chromen-8-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(3,4-dihydro-2H-chromen-8-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(-c2cccc3c2OCCC3)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(3,4-dihydro-2H-chromen-8-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is CJSBFBKBQHTZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3S/c1-18-14(17)11-12(15)16-13(20-11)9-6-2-4-8-5-3-7-19-10(8)9/h2,4,6H,3,5,7H2,1H3.
What are the key properties of methyl 4-chloro-2-(3,4-dihydro-2H-chromen-8-yl)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(3,4-dihydro-2H-chromen-8-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 309.77 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(3,4-dihydro-2H-chromen-8-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 114747173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).