ethyl N-[4-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate

C20H20N4O5S2 — CID 43043767

IUPACethyl N-[4-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(CSc3nnc(N(C(C)=O)C4CC4)s3)cc(=O)oc2c1
InChIInChI=1S/C20H20N4O5S2/c1-3-28-19(27)21-13-4-7-15-12(8-17(26)29-16(15)9-13)10-30-20-23-22-18(31-20)24(11(2)25)14-5-6-14/h4,7-9,14H,3,5-6,10H2,1-2H3,(H,21,27)
InChIKeyJIFBEIQQQXWXDV-UHFFFAOYSA-N
MW460.54 g/mol
LogP4.02
Rot. Bonds7

About ethyl N-[4-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate

ethyl N-[4-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate (PubChem CID 43043767) has the molecular formula C20H20N4O5S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is ethyl N-[4-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
PubChem CID43043767
Molecular FormulaC20H20N4O5S2
Molecular Weight460.54 g/mol
Exact Mass460.09
IUPAC Nameethyl N-[4-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(CSc3nnc(N(C(C)=O)C4CC4)s3)cc(=O)oc2c1
InChIInChI=1S/C20H20N4O5S2/c1-3-28-19(27)21-13-4-7-15-12(8-17(26)29-16(15)9-13)10-30-20-23-22-18(31-20)24(11(2)25)14-5-6-14/h4,7-9,14H,3,5-6,10H2,1-2H3,(H,21,27)
InChIKeyJIFBEIQQQXWXDV-UHFFFAOYSA-N
XLogP4.02
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze ethyl N-[4-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 2394469
ethyl N-[4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 2475918
ethyl N-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 43037056
N-[4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16576021
ethyl N-[4-[(4-ethoxyphenyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 26990190
ethyl N-[2-oxo-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-7-yl]carbamate
CID 2092509
N-[2-oxo-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-7-yl]acetamide
CID 16570793
ethyl N-[4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 46693831
ethyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 55318235
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
CID 2569885
ethyl N-[4-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate
CID 55682556

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate?
The IUPAC name of ethyl N-[4-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate (CID 43043767) is ethyl N-[4-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate.
What is the SMILES notation for ethyl N-[4-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate?
The canonical SMILES for ethyl N-[4-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate is CCOC(=O)Nc1ccc2c(CSc3nnc(N(C(C)=O)C4CC4)s3)cc(=O)oc2c1.
What is the InChIKey of ethyl N-[4-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate?
The InChIKey is JIFBEIQQQXWXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S2/c1-3-28-19(27)21-13-4-7-15-12(8-17(26)29-16(15)9-13)10-30-20-23-22-18(31-20)24(11(2)25)14-5-6-14/h4,7-9,14H,3,5-6,10H2,1-2H3,(H,21,27).
What are the key properties of ethyl N-[4-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate?
ethyl N-[4-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate has a molecular weight of 460.54 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate is sourced from PubChem (CID 43043767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).