[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate

C22H18N2O6S2 — CID 46660610

IUPAC[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)c3sc(-c4ccsc4)nc3C)cc(=O)oc2c1
InChIInChI=1S/C22H18N2O6S2/c1-3-28-22(27)24-15-4-5-16-14(8-18(25)30-17(16)9-15)10-29-21(26)19-12(2)23-20(32-19)13-6-7-31-11-13/h4-9,11H,3,10H2,1-2H3,(H,24,27)
InChIKeyKCIJCAOEDDBEFY-UHFFFAOYSA-N
MW470.53 g/mol
LogP5.21
Rot. Bonds6

About [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate (PubChem CID 46660610) has the molecular formula C22H18N2O6S2 and a molecular weight of 470.53 g/mol. Its IUPAC name is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
PubChem CID46660610
Molecular FormulaC22H18N2O6S2
Molecular Weight470.53 g/mol
Exact Mass470.06
IUPAC Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)c3sc(-c4ccsc4)nc3C)cc(=O)oc2c1
InChIInChI=1S/C22H18N2O6S2/c1-3-28-22(27)24-15-4-5-16-14(8-18(25)30-17(16)9-15)10-29-21(26)19-12(2)23-20(32-19)13-6-7-31-11-13/h4-9,11H,3,10H2,1-2H3,(H,24,27)
InChIKeyKCIJCAOEDDBEFY-UHFFFAOYSA-N
XLogP5.21
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(7-acetamido-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 55394614
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl furan-2-carboxylate
CID 7891680
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-methoxyphenoxy)acetate
CID 41463805
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8513438
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
CID 41279689
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl imidazo[1,2-a]pyridine-2-carboxylate
CID 7226251
ethyl N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 2394469
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 7904603
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate
CID 2394646
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-phenylsulfanylacetate
CID 40619628
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864026

Frequently Asked Questions

What is the IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate (CID 46660610) is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate is CCOC(=O)Nc1ccc2c(COC(=O)c3sc(-c4ccsc4)nc3C)cc(=O)oc2c1.
What is the InChIKey of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate?
The InChIKey is KCIJCAOEDDBEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6S2/c1-3-28-22(27)24-15-4-5-16-14(8-18(25)30-17(16)9-15)10-29-21(26)19-12(2)23-20(32-19)13-6-7-31-11-13/h4-9,11H,3,10H2,1-2H3,(H,24,27).
What are the key properties of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate?
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate has a molecular weight of 470.53 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46660610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).