(E)-3-[5-chloro-2-(1,4-thiazepan-4-yl)phenyl]prop-2-enoic acid

C14H16ClNO2S — CID 114858237

IUPAC(E)-3-[5-chloro-2-(1,4-thiazepan-4-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Cl)ccc1N1CCCSCC1
InChIInChI=1S/C14H16ClNO2S/c15-12-3-4-13(11(10-12)2-5-14(17)18)16-6-1-8-19-9-7-16/h2-5,10H,1,6-9H2,(H,17,18)/b5-2+
InChIKeyUGOHRGKEIWPOGO-GORDUTHDSA-N
MW297.81 g/mol
LogP3.38
Rot. Bonds3

About (E)-3-[5-chloro-2-(1,4-thiazepan-4-yl)phenyl]prop-2-enoic acid

(E)-3-[5-chloro-2-(1,4-thiazepan-4-yl)phenyl]prop-2-enoic acid (PubChem CID 114858237) has the molecular formula C14H16ClNO2S and a molecular weight of 297.81 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(1,4-thiazepan-4-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-(1,4-thiazepan-4-yl)phenyl]prop-2-enoic acid
PubChem CID114858237
Molecular FormulaC14H16ClNO2S
Molecular Weight297.81 g/mol
Exact Mass297.06
IUPAC Name(E)-3-[5-chloro-2-(1,4-thiazepan-4-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Cl)ccc1N1CCCSCC1
InChIInChI=1S/C14H16ClNO2S/c15-12-3-4-13(11(10-12)2-5-14(17)18)16-6-1-8-19-9-7-16/h2-5,10H,1,6-9H2,(H,17,18)/b5-2+
InChIKeyUGOHRGKEIWPOGO-GORDUTHDSA-N
XLogP3.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(1,4-thiazepan-4-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-2-(1,4-thiazepan-4-yl)phenyl]prop-2-enoic acid (CID 114858237) is (E)-3-[5-chloro-2-(1,4-thiazepan-4-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-2-(1,4-thiazepan-4-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-2-(1,4-thiazepan-4-yl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(Cl)ccc1N1CCCSCC1.
What is the InChIKey of (E)-3-[5-chloro-2-(1,4-thiazepan-4-yl)phenyl]prop-2-enoic acid?
The InChIKey is UGOHRGKEIWPOGO-GORDUTHDSA-N. The full InChI is InChI=1S/C14H16ClNO2S/c15-12-3-4-13(11(10-12)2-5-14(17)18)16-6-1-8-19-9-7-16/h2-5,10H,1,6-9H2,(H,17,18)/b5-2+.
What are the key properties of (E)-3-[5-chloro-2-(1,4-thiazepan-4-yl)phenyl]prop-2-enoic acid?
(E)-3-[5-chloro-2-(1,4-thiazepan-4-yl)phenyl]prop-2-enoic acid has a molecular weight of 297.81 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-(1,4-thiazepan-4-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 114858237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).