prop-2-enyl 3-(2-anilino-4-chloro-1,3-thiazol-5-yl)-2-cyanoprop-2-enoate

C16H12ClN3O2S — CID 154762888

IUPACprop-2-enyl 3-(2-anilino-4-chloro-1,3-thiazol-5-yl)-2-cyanoprop-2-enoate
SMILESC=CCOC(=O)C(C#N)=Cc1sc(Nc2ccccc2)nc1Cl
InChIInChI=1S/C16H12ClN3O2S/c1-2-8-22-15(21)11(10-18)9-13-14(17)20-16(23-13)19-12-6-4-3-5-7-12/h2-7,9H,1,8H2,(H,19,20)
InChIKeyKJOBDDNATYTMQP-UHFFFAOYSA-N
MW345.81 g/mol
LogP4.18
Rot. Bonds6

About prop-2-enyl 3-(2-anilino-4-chloro-1,3-thiazol-5-yl)-2-cyanoprop-2-enoate

prop-2-enyl 3-(2-anilino-4-chloro-1,3-thiazol-5-yl)-2-cyanoprop-2-enoate (PubChem CID 154762888) has the molecular formula C16H12ClN3O2S and a molecular weight of 345.81 g/mol. Its IUPAC name is prop-2-enyl 3-(2-anilino-4-chloro-1,3-thiazol-5-yl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl 3-(2-anilino-4-chloro-1,3-thiazol-5-yl)-2-cyanoprop-2-enoate
PubChem CID154762888
Molecular FormulaC16H12ClN3O2S
Molecular Weight345.81 g/mol
Exact Mass345.03
IUPAC Nameprop-2-enyl 3-(2-anilino-4-chloro-1,3-thiazol-5-yl)-2-cyanoprop-2-enoate
SMILESC=CCOC(=O)C(C#N)=Cc1sc(Nc2ccccc2)nc1Cl
InChIInChI=1S/C16H12ClN3O2S/c1-2-8-22-15(21)11(10-18)9-13-14(17)20-16(23-13)19-12-6-4-3-5-7-12/h2-7,9H,1,8H2,(H,19,20)
InChIKeyKJOBDDNATYTMQP-UHFFFAOYSA-N
XLogP4.18
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze prop-2-enyl 3-(2-anilino-4-chloro-1,3-thiazol-5-yl)-2-cyanoprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-enyl (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyanoprop-2-enoate
CID 52559148
N-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-2-(2-cyanophenoxy)acetamide
CID 135763398
prop-2-enyl (E)-2-cyano-3-(thiadiazol-4-yl)prop-2-enoate
CID 47203671
prop-2-enyl (Z)-3-(3-chloro-4-hydroxyphenyl)-2-cyanoprop-2-enoate
CID 47448676
prop-2-enyl (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 42993397
prop-2-enyl 3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate
CID 3249043
N-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-2-hydroxybenzamide
CID 135730529
2-anilino-N-[(E)-[4-chloro-2-(4-methylanilino)-1,3-thiazol-5-yl]methylideneamino]acetamide
CID 135730941
prop-2-enyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 76862594
prop-2-enyl 2-cyano-3-hydroxyprop-2-enoate
CID 87972102
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764
ethyl (E)-3-[2-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate
CID 101136112

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-(2-anilino-4-chloro-1,3-thiazol-5-yl)-2-cyanoprop-2-enoate?
The IUPAC name of prop-2-enyl 3-(2-anilino-4-chloro-1,3-thiazol-5-yl)-2-cyanoprop-2-enoate (CID 154762888) is prop-2-enyl 3-(2-anilino-4-chloro-1,3-thiazol-5-yl)-2-cyanoprop-2-enoate.
What is the SMILES notation for prop-2-enyl 3-(2-anilino-4-chloro-1,3-thiazol-5-yl)-2-cyanoprop-2-enoate?
The canonical SMILES for prop-2-enyl 3-(2-anilino-4-chloro-1,3-thiazol-5-yl)-2-cyanoprop-2-enoate is C=CCOC(=O)C(C#N)=Cc1sc(Nc2ccccc2)nc1Cl.
What is the InChIKey of prop-2-enyl 3-(2-anilino-4-chloro-1,3-thiazol-5-yl)-2-cyanoprop-2-enoate?
The InChIKey is KJOBDDNATYTMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S/c1-2-8-22-15(21)11(10-18)9-13-14(17)20-16(23-13)19-12-6-4-3-5-7-12/h2-7,9H,1,8H2,(H,19,20).
What are the key properties of prop-2-enyl 3-(2-anilino-4-chloro-1,3-thiazol-5-yl)-2-cyanoprop-2-enoate?
prop-2-enyl 3-(2-anilino-4-chloro-1,3-thiazol-5-yl)-2-cyanoprop-2-enoate has a molecular weight of 345.81 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-(2-anilino-4-chloro-1,3-thiazol-5-yl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 154762888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).