ethyl N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate

C17H16N2O4S2 — CID 2394469

IUPACethyl N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(CSc3nc(C)cs3)cc(=O)oc2c1
InChIInChI=1S/C17H16N2O4S2/c1-3-22-16(21)19-12-4-5-13-11(6-15(20)23-14(13)7-12)9-25-17-18-10(2)8-24-17/h4-8H,3,9H2,1-2H3,(H,19,21)
InChIKeyNREYRANBWBVPPX-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.42
Rot. Bonds5

About ethyl N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate

ethyl N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate (PubChem CID 2394469) has the molecular formula C17H16N2O4S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is ethyl N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
PubChem CID2394469
Molecular FormulaC17H16N2O4S2
Molecular Weight376.46 g/mol
Exact Mass376.06
IUPAC Nameethyl N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(CSc3nc(C)cs3)cc(=O)oc2c1
InChIInChI=1S/C17H16N2O4S2/c1-3-22-16(21)19-12-4-5-13-11(6-15(20)23-14(13)7-12)9-25-17-18-10(2)8-24-17/h4-8H,3,9H2,1-2H3,(H,19,21)
InChIKeyNREYRANBWBVPPX-UHFFFAOYSA-N
XLogP4.42
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.42
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

ethyl N-[4-[(4-ethoxyphenyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 26990190
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CID 2569885
ethyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 55318235
ethyl N-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 43037056
methyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 73353689
ethyl N-[4-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 43043767
ethyl N-[4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 46693831
ethyl N-[4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 2475918
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-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 7808588
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
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[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-phenylsulfanylacetate
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate?
The IUPAC name of ethyl N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate (CID 2394469) is ethyl N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate.
What is the SMILES notation for ethyl N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate?
The canonical SMILES for ethyl N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate is CCOC(=O)Nc1ccc2c(CSc3nc(C)cs3)cc(=O)oc2c1.
What is the InChIKey of ethyl N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate?
The InChIKey is NREYRANBWBVPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S2/c1-3-22-16(21)19-12-4-5-13-11(6-15(20)23-14(13)7-12)9-25-17-18-10(2)8-24-17/h4-8H,3,9H2,1-2H3,(H,19,21).
What are the key properties of ethyl N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate?
ethyl N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate has a molecular weight of 376.46 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate is sourced from PubChem (CID 2394469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).