ethyl (2S)-2-[[2-[(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]propanoate

C23H23N3O5S — CID 71292990

IUPACethyl (2S)-2-[[2-[(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2cccnc2)O3)s1
InChIInChI=1S/C23H23N3O5S/c1-3-29-22(28)14(2)26-21(27)20-13-25-23(32-20)30-17-7-9-18-15(11-17)6-8-19(31-18)16-5-4-10-24-12-16/h4-5,7,9-14,19H,3,6,8H2,1-2H3,(H,26,27)/t14-,19?/m0/s1
InChIKeyCCBANKMBKOBFCH-KTQQKIMGSA-N
MW453.52 g/mol
LogP4.08
Rot. Bonds7

About ethyl (2S)-2-[[2-[(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]propanoate

ethyl (2S)-2-[[2-[(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]propanoate (PubChem CID 71292990) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-[(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-[(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]propanoate
PubChem CID71292990
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Nameethyl (2S)-2-[[2-[(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2cccnc2)O3)s1
InChIInChI=1S/C23H23N3O5S/c1-3-29-22(28)14(2)26-21(27)20-13-25-23(32-20)30-17-7-9-18-15(11-17)6-8-19(31-18)16-5-4-10-24-12-16/h4-5,7,9-14,19H,3,6,8H2,1-2H3,(H,26,27)/t14-,19?/m0/s1
InChIKeyCCBANKMBKOBFCH-KTQQKIMGSA-N
XLogP4.08
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-[(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[2-[(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]propanoate (CID 71292990) is ethyl (2S)-2-[[2-[(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-[(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[2-[(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]propanoate is CCOC(=O)[C@H](C)NC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2cccnc2)O3)s1.
What is the InChIKey of ethyl (2S)-2-[[2-[(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]propanoate?
The InChIKey is CCBANKMBKOBFCH-KTQQKIMGSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-3-29-22(28)14(2)26-21(27)20-13-25-23(32-20)30-17-7-9-18-15(11-17)6-8-19(31-18)16-5-4-10-24-12-16/h4-5,7,9-14,19H,3,6,8H2,1-2H3,(H,26,27)/t14-,19?/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-[(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]propanoate?
ethyl (2S)-2-[[2-[(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]propanoate has a molecular weight of 453.52 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-[(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 71292990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).