2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanopent-2-enoate

C14H18ClN3O3S — CID 11484697

IUPAC2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanopent-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(/CC)NCc1cnc(Cl)s1
InChIInChI=1S/C14H18ClN3O3S/c1-3-12(17-8-10-9-18-14(15)22-10)11(7-16)13(19)21-6-5-20-4-2/h9,17H,3-6,8H2,1-2H3/b12-11-
InChIKeyYTSVKWDYXNPTLT-QXMHVHEDSA-N
MW343.84 g/mol
LogP2.65
Rot. Bonds9

About 2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanopent-2-enoate

2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanopent-2-enoate (PubChem CID 11484697) has the molecular formula C14H18ClN3O3S and a molecular weight of 343.84 g/mol. Its IUPAC name is 2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanopent-2-enoate.

Molecular Properties

Compound Name2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanopent-2-enoate
PubChem CID11484697
Molecular FormulaC14H18ClN3O3S
Molecular Weight343.84 g/mol
Exact Mass343.08
IUPAC Name2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanopent-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(/CC)NCc1cnc(Cl)s1
InChIInChI=1S/C14H18ClN3O3S/c1-3-12(17-8-10-9-18-14(15)22-10)11(7-16)13(19)21-6-5-20-4-2/h9,17H,3-6,8H2,1-2H3/b12-11-
InChIKeyYTSVKWDYXNPTLT-QXMHVHEDSA-N
XLogP2.65
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanopent-2-enoate?
The IUPAC name of 2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanopent-2-enoate (CID 11484697) is 2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanopent-2-enoate.
What is the SMILES notation for 2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanopent-2-enoate?
The canonical SMILES for 2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanopent-2-enoate is CCOCCOC(=O)/C(C#N)=C(/CC)NCc1cnc(Cl)s1.
What is the InChIKey of 2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanopent-2-enoate?
The InChIKey is YTSVKWDYXNPTLT-QXMHVHEDSA-N. The full InChI is InChI=1S/C14H18ClN3O3S/c1-3-12(17-8-10-9-18-14(15)22-10)11(7-16)13(19)21-6-5-20-4-2/h9,17H,3-6,8H2,1-2H3/b12-11-.
What are the key properties of 2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanopent-2-enoate?
2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanopent-2-enoate has a molecular weight of 343.84 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (Z)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyanopent-2-enoate is sourced from PubChem (CID 11484697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).