(E)-3-[3-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]prop-2-enoic acid

C19H14ClNO3S — CID 25018090

IUPAC(E)-3-[3-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(OCc2nc(-c3ccccc3Cl)cs2)c1
InChIInChI=1S/C19H14ClNO3S/c20-16-7-2-1-6-15(16)17-12-25-18(21-17)11-24-14-5-3-4-13(10-14)8-9-19(22)23/h1-10,12H,11H2,(H,22,23)/b9-8+
InChIKeyQIGYHNVVLRSYGW-CMDGGOBGSA-N
MW371.85 g/mol
LogP5.14
Rot. Bonds6

About (E)-3-[3-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]prop-2-enoic acid

(E)-3-[3-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]prop-2-enoic acid (PubChem CID 25018090) has the molecular formula C19H14ClNO3S and a molecular weight of 371.85 g/mol. Its IUPAC name is (E)-3-[3-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]prop-2-enoic acid
PubChem CID25018090
Molecular FormulaC19H14ClNO3S
Molecular Weight371.85 g/mol
Exact Mass371.04
IUPAC Name(E)-3-[3-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(OCc2nc(-c3ccccc3Cl)cs2)c1
InChIInChI=1S/C19H14ClNO3S/c20-16-7-2-1-6-15(16)17-12-25-18(21-17)11-24-14-5-3-4-13(10-14)8-9-19(22)23/h1-10,12H,11H2,(H,22,23)/b9-8+
InChIKeyQIGYHNVVLRSYGW-CMDGGOBGSA-N
XLogP5.14
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.85
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]prop-2-enoic acid (CID 25018090) is (E)-3-[3-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(OCc2nc(-c3ccccc3Cl)cs2)c1.
What is the InChIKey of (E)-3-[3-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]prop-2-enoic acid?
The InChIKey is QIGYHNVVLRSYGW-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H14ClNO3S/c20-16-7-2-1-6-15(16)17-12-25-18(21-17)11-24-14-5-3-4-13(10-14)8-9-19(22)23/h1-10,12H,11H2,(H,22,23)/b9-8+.
What are the key properties of (E)-3-[3-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]prop-2-enoic acid has a molecular weight of 371.85 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 25018090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).