ethyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate

C20H15ClN2O5S — CID 55318235

IUPACethyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(CSc3nc4cc(Cl)ccc4o3)cc(=O)oc2c1
InChIInChI=1S/C20H15ClN2O5S/c1-2-26-19(25)22-13-4-5-14-11(7-18(24)27-17(14)9-13)10-29-20-23-15-8-12(21)3-6-16(15)28-20/h3-9H,2,10H2,1H3,(H,22,25)
InChIKeyGKBJQOHWWQGVEB-UHFFFAOYSA-N
MW430.87 g/mol
LogP5.45
Rot. Bonds5

About ethyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate

ethyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate (PubChem CID 55318235) has the molecular formula C20H15ClN2O5S and a molecular weight of 430.87 g/mol. Its IUPAC name is ethyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
PubChem CID55318235
Molecular FormulaC20H15ClN2O5S
Molecular Weight430.87 g/mol
Exact Mass430.04
IUPAC Nameethyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(CSc3nc4cc(Cl)ccc4o3)cc(=O)oc2c1
InChIInChI=1S/C20H15ClN2O5S/c1-2-26-19(25)22-13-4-5-14-11(7-18(24)27-17(14)9-13)10-29-20-23-15-8-12(21)3-6-16(15)28-20/h3-9H,2,10H2,1H3,(H,22,25)
InChIKeyGKBJQOHWWQGVEB-UHFFFAOYSA-N
XLogP5.45
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.87
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 52888099
ethyl N-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
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ethyl N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 2394469
ethyl N-[4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 46693831
ethyl N-[4-[(4-ethoxyphenyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 26990190
ethyl N-[4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 7808588
ethyl N-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
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methyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 73353689
ethyl N-[2-oxo-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-7-yl]carbamate
CID 2092509
ethyl N-[4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 2475918
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-phenylsulfanylacetate
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ethyl N-[4-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate?
The IUPAC name of ethyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate (CID 55318235) is ethyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate.
What is the SMILES notation for ethyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate?
The canonical SMILES for ethyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate is CCOC(=O)Nc1ccc2c(CSc3nc4cc(Cl)ccc4o3)cc(=O)oc2c1.
What is the InChIKey of ethyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate?
The InChIKey is GKBJQOHWWQGVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O5S/c1-2-26-19(25)22-13-4-5-14-11(7-18(24)27-17(14)9-13)10-29-20-23-15-8-12(21)3-6-16(15)28-20/h3-9H,2,10H2,1H3,(H,22,25).
What are the key properties of ethyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate?
ethyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate has a molecular weight of 430.87 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate is sourced from PubChem (CID 55318235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).