ethyl (E)-3-[2-[[1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate

C19H20ClN3O3S — CID 86603624

IUPACethyl (E)-3-[2-[[1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1csc(NC2CCN(C(=O)c3ccc(Cl)cc3)C2)n1
InChIInChI=1S/C19H20ClN3O3S/c1-2-26-17(24)8-7-16-12-27-19(22-16)21-15-9-10-23(11-15)18(25)13-3-5-14(20)6-4-13/h3-8,12,15H,2,9-11H2,1H3,(H,21,22)/b8-7+
InChIKeyJROYVGINYPRCME-BQYQJAHWSA-N
MW405.91 g/mol
LogP3.70
Rot. Bonds6

About ethyl (E)-3-[2-[[1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate

ethyl (E)-3-[2-[[1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate (PubChem CID 86603624) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is ethyl (E)-3-[2-[[1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[[1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate
PubChem CID86603624
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC Nameethyl (E)-3-[2-[[1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1csc(NC2CCN(C(=O)c3ccc(Cl)cc3)C2)n1
InChIInChI=1S/C19H20ClN3O3S/c1-2-26-17(24)8-7-16-12-27-19(22-16)21-15-9-10-23(11-15)18(25)13-3-5-14(20)6-4-13/h3-8,12,15H,2,9-11H2,1H3,(H,21,22)/b8-7+
InChIKeyJROYVGINYPRCME-BQYQJAHWSA-N
XLogP3.70
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(2-anilino-1,3-thiazol-4-yl)prop-2-enoate
CID 15053530
ethyl (E)-3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoate
CID 86603645
(E)-3-[6-[[(3S)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 87636752
ethyl (E)-3-[2-[[1-(cyclohexylmethyl)pyrrol-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate;hydrochloride
CID 175249652
ethyl (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate
CID 140500617
(4-chlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 83728657
ethyl (E)-3-[6-[[(3R)-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
CID 140500490
ethyl 2-[[(3S)-1-(4-chlorobenzoyl)piperidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 26266782
ethyl (E)-3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
CID 86603739
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
ethyl 3-[4-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]phenyl]prop-2-enoate
CID 91291914
ethyl 4-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
CID 47037417

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[[1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[[1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate (CID 86603624) is ethyl (E)-3-[2-[[1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[[1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[[1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate is CCOC(=O)/C=C/c1csc(NC2CCN(C(=O)c3ccc(Cl)cc3)C2)n1.
What is the InChIKey of ethyl (E)-3-[2-[[1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate?
The InChIKey is JROYVGINYPRCME-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c1-2-26-17(24)8-7-16-12-27-19(22-16)21-15-9-10-23(11-15)18(25)13-3-5-14(20)6-4-13/h3-8,12,15H,2,9-11H2,1H3,(H,21,22)/b8-7+.
What are the key properties of ethyl (E)-3-[2-[[1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate?
ethyl (E)-3-[2-[[1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate has a molecular weight of 405.91 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[[1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]prop-2-enoate is sourced from PubChem (CID 86603624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).