ethyl 4-[[(Z)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enoyl]amino]benzoate

C20H21N5O3S — CID 108824108

IUPACethyl 4-[[(Z)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2nc3c(s2)CN(C)CC3)cc1
InChIInChI=1S/C20H21N5O3S/c1-3-28-19(27)13-4-6-15(7-5-13)23-18(26)14(10-21)11-22-20-24-16-8-9-25(2)12-17(16)29-20/h4-7,11H,3,8-9,12H2,1-2H3,(H,22,24)(H,23,26)/b14-11-
InChIKeyWSPVYYXLYUKKEQ-KAMYIIQDSA-N
MW411.49 g/mol
LogP2.77
Rot. Bonds6

About ethyl 4-[[(Z)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enoyl]amino]benzoate

ethyl 4-[[(Z)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enoyl]amino]benzoate (PubChem CID 108824108) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is ethyl 4-[[(Z)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(Z)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enoyl]amino]benzoate
PubChem CID108824108
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Nameethyl 4-[[(Z)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2nc3c(s2)CN(C)CC3)cc1
InChIInChI=1S/C20H21N5O3S/c1-3-28-19(27)13-4-6-15(7-5-13)23-18(26)14(10-21)11-22-20-24-16-8-9-25(2)12-17(16)29-20/h4-7,11H,3,8-9,12H2,1-2H3,(H,22,24)(H,23,26)/b14-11-
InChIKeyWSPVYYXLYUKKEQ-KAMYIIQDSA-N
XLogP2.77
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(Z)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enamide
CID 108843033
(Z)-N-(2-chlorophenyl)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enamide
CID 108824479
(Z)-N-(2-chloroethyl)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enamide
CID 108854582
(Z)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822989
ethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate
CID 108824091
ethyl 4-[[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108827256
ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate
CID 108823977
ethyl 4-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]benzoate
CID 108824230
(Z)-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831918
ethyl 4-[[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enoyl]amino]benzoate
CID 108824057
N-(4-iodophenyl)-N'-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)oxamide
CID 108529188
ethyl 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108823910

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(Z)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enoyl]amino]benzoate (CID 108824108) is ethyl 4-[[(Z)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(Z)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(Z)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2nc3c(s2)CN(C)CC3)cc1.
What is the InChIKey of ethyl 4-[[(Z)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enoyl]amino]benzoate?
The InChIKey is WSPVYYXLYUKKEQ-KAMYIIQDSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-3-28-19(27)13-4-6-15(7-5-13)23-18(26)14(10-21)11-22-20-24-16-8-9-25(2)12-17(16)29-20/h4-7,11H,3,8-9,12H2,1-2H3,(H,22,24)(H,23,26)/b14-11-.
What are the key properties of ethyl 4-[[(Z)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enoyl]amino]benzoate?
ethyl 4-[[(Z)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enoyl]amino]benzoate has a molecular weight of 411.49 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(Z)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108824108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).