ethyl 5-[(8-chloro-4-oxochromene-2-carbonyl)amino]-1,3,4-thiadiazole-2-carboxylate

C15H10ClN3O5S — CID 146487184

IUPACethyl 5-[(8-chloro-4-oxochromene-2-carbonyl)amino]-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(NC(=O)c2cc(=O)c3cccc(Cl)c3o2)s1
InChIInChI=1S/C15H10ClN3O5S/c1-2-23-14(22)13-18-19-15(25-13)17-12(21)10-6-9(20)7-4-3-5-8(16)11(7)24-10/h3-6H,2H2,1H3,(H,17,19,21)
InChIKeyBIVHDNWWYLOQQQ-UHFFFAOYSA-N
MW379.78 g/mol
LogP2.73
Rot. Bonds4

About ethyl 5-[(8-chloro-4-oxochromene-2-carbonyl)amino]-1,3,4-thiadiazole-2-carboxylate

ethyl 5-[(8-chloro-4-oxochromene-2-carbonyl)amino]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 146487184) has the molecular formula C15H10ClN3O5S and a molecular weight of 379.78 g/mol. Its IUPAC name is ethyl 5-[(8-chloro-4-oxochromene-2-carbonyl)amino]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(8-chloro-4-oxochromene-2-carbonyl)amino]-1,3,4-thiadiazole-2-carboxylate
PubChem CID146487184
Molecular FormulaC15H10ClN3O5S
Molecular Weight379.78 g/mol
Exact Mass379.00
IUPAC Nameethyl 5-[(8-chloro-4-oxochromene-2-carbonyl)amino]-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(NC(=O)c2cc(=O)c3cccc(Cl)c3o2)s1
InChIInChI=1S/C15H10ClN3O5S/c1-2-23-14(22)13-18-19-15(25-13)17-12(21)10-6-9(20)7-4-3-5-8(16)11(7)24-10/h3-6H,2H2,1H3,(H,17,19,21)
InChIKeyBIVHDNWWYLOQQQ-UHFFFAOYSA-N
XLogP2.73
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.78
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(8-chloro-4-oxochromene-2-carbonyl)amino]-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(8-chloro-4-oxochromene-2-carbonyl)amino]-1,3,4-thiadiazole-2-carboxylate (CID 146487184) is ethyl 5-[(8-chloro-4-oxochromene-2-carbonyl)amino]-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(8-chloro-4-oxochromene-2-carbonyl)amino]-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(8-chloro-4-oxochromene-2-carbonyl)amino]-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nnc(NC(=O)c2cc(=O)c3cccc(Cl)c3o2)s1.
What is the InChIKey of ethyl 5-[(8-chloro-4-oxochromene-2-carbonyl)amino]-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is BIVHDNWWYLOQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O5S/c1-2-23-14(22)13-18-19-15(25-13)17-12(21)10-6-9(20)7-4-3-5-8(16)11(7)24-10/h3-6H,2H2,1H3,(H,17,19,21).
What are the key properties of ethyl 5-[(8-chloro-4-oxochromene-2-carbonyl)amino]-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-[(8-chloro-4-oxochromene-2-carbonyl)amino]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 379.78 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(8-chloro-4-oxochromene-2-carbonyl)amino]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 146487184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).