1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate

C21H22N2O6S — CID 21240270

IUPAC1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate
SMILESCc1csc(-c2coc3cc(C(=O)OC(C)NC(=O)OC(C)(C)C)ccc3c2=O)n1
InChIInChI=1S/C21H22N2O6S/c1-11-10-30-18(22-11)15-9-27-16-8-13(6-7-14(16)17(15)24)19(25)28-12(2)23-20(26)29-21(3,4)5/h6-10,12H,1-5H3,(H,23,26)
InChIKeyIAQQJOBMKMQDEP-UHFFFAOYSA-N
MW430.48 g/mol
LogP4.25
Rot. Bonds4

About 1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate

1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate (PubChem CID 21240270) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate
PubChem CID21240270
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate
SMILESCc1csc(-c2coc3cc(C(=O)OC(C)NC(=O)OC(C)(C)C)ccc3c2=O)n1
InChIInChI=1S/C21H22N2O6S/c1-11-10-30-18(22-11)15-9-27-16-8-13(6-7-14(16)17(15)24)19(25)28-12(2)23-20(26)29-21(3,4)5/h6-10,12H,1-5H3,(H,23,26)
InChIKeyIAQQJOBMKMQDEP-UHFFFAOYSA-N
XLogP4.25
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate
CID 21240259
[6-butyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3439554
ethyl (2S)-2-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl]oxypropanoate
CID 7344780
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3842322
3-(4-methyl-1,3-thiazol-2-yl)-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 124896842
[6-hexyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] 2-aminopropanoate;dihydrochloride
CID 18590556
[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 124711548
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methyl-1,3-thiazol-2-yl)acetic acid
CID 104770728
4-[[[(2R)-2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 124931868
[3-(4-nitrophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3819689
[3-(4-fluorophenyl)-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 3719095
2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid
CID 3763110

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate (CID 21240270) is 1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate is Cc1csc(-c2coc3cc(C(=O)OC(C)NC(=O)OC(C)(C)C)ccc3c2=O)n1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate?
The InChIKey is IAQQJOBMKMQDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-11-10-30-18(22-11)15-9-27-16-8-13(6-7-14(16)17(15)24)19(25)28-12(2)23-20(26)29-21(3,4)5/h6-10,12H,1-5H3,(H,23,26).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate?
1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate has a molecular weight of 430.48 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-7-carboxylate is sourced from PubChem (CID 21240270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).