benzyl 4-methyl-2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate

C24H18N2O5S — CID 108794153

IUPACbenzyl 4-methyl-2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate
SMILESCc1nc(NC(=O)/C=C/c2coc3ccccc3c2=O)sc1C(=O)OCc1ccccc1
InChIInChI=1S/C24H18N2O5S/c1-15-22(23(29)31-13-16-7-3-2-4-8-16)32-24(25-15)26-20(27)12-11-17-14-30-19-10-6-5-9-18(19)21(17)28/h2-12,14H,13H2,1H3,(H,25,26,27)/b12-11+
InChIKeyJSYWBLZDRVQHRA-VAWYXSNFSA-N
MW446.48 g/mol
LogP4.57
Rot. Bonds6

About benzyl 4-methyl-2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate

benzyl 4-methyl-2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 108794153) has the molecular formula C24H18N2O5S and a molecular weight of 446.48 g/mol. Its IUPAC name is benzyl 4-methyl-2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-methyl-2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID108794153
Molecular FormulaC24H18N2O5S
Molecular Weight446.48 g/mol
Exact Mass446.09
IUPAC Namebenzyl 4-methyl-2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate
SMILESCc1nc(NC(=O)/C=C/c2coc3ccccc3c2=O)sc1C(=O)OCc1ccccc1
InChIInChI=1S/C24H18N2O5S/c1-15-22(23(29)31-13-16-7-3-2-4-8-16)32-24(25-15)26-20(27)12-11-17-14-30-19-10-6-5-9-18(19)21(17)28/h2-12,14H,13H2,1H3,(H,25,26,27)/b12-11+
InChIKeyJSYWBLZDRVQHRA-VAWYXSNFSA-N
XLogP4.57
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N,4-trimethyl-2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxamide
CID 108805886
ethyl 2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739232
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805857
(E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805807
(E)-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108747949
ethyl 4-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazole-5-carboxylate
CID 53419430
benzyl 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylate
CID 110442130
(E)-N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108739801
(E)-N-(2-ethylphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805864
ethyl 2-[3-(2-butoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 5189387
benzyl 4-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 21008271
(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108737693

Frequently Asked Questions

What is the IUPAC name of benzyl 4-methyl-2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of benzyl 4-methyl-2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate (CID 108794153) is benzyl 4-methyl-2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for benzyl 4-methyl-2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for benzyl 4-methyl-2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate is Cc1nc(NC(=O)/C=C/c2coc3ccccc3c2=O)sc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-methyl-2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is JSYWBLZDRVQHRA-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H18N2O5S/c1-15-22(23(29)31-13-16-7-3-2-4-8-16)32-24(25-15)26-20(27)12-11-17-14-30-19-10-6-5-9-18(19)21(17)28/h2-12,14H,13H2,1H3,(H,25,26,27)/b12-11+.
What are the key properties of benzyl 4-methyl-2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate?
benzyl 4-methyl-2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 446.48 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methyl-2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 108794153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).