(2-bromophenyl) (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate

C13H10BrNO2S — CID 16582941

IUPAC(2-bromophenyl) (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
SMILESCc1nc(/C=C/C(=O)Oc2ccccc2Br)cs1
InChIInChI=1S/C13H10BrNO2S/c1-9-15-10(8-18-9)6-7-13(16)17-12-5-3-2-4-11(12)14/h2-8H,1H3/b7-6+
InChIKeyPRSWDFKPMVXFBM-VOTSOKGWSA-N
MW324.20 g/mol
LogP3.83
Rot. Bonds3

About (2-bromophenyl) (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate

(2-bromophenyl) (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate (PubChem CID 16582941) has the molecular formula C13H10BrNO2S and a molecular weight of 324.20 g/mol. Its IUPAC name is (2-bromophenyl) (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name(2-bromophenyl) (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
PubChem CID16582941
Molecular FormulaC13H10BrNO2S
Molecular Weight324.20 g/mol
Exact Mass322.96
IUPAC Name(2-bromophenyl) (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
SMILESCc1nc(/C=C/C(=O)Oc2ccccc2Br)cs1
InChIInChI=1S/C13H10BrNO2S/c1-9-15-10(8-18-9)6-7-13(16)17-12-5-3-2-4-11(12)14/h2-8H,1H3/b7-6+
InChIKeyPRSWDFKPMVXFBM-VOTSOKGWSA-N
XLogP3.83
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 57148702
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
[3-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxy-2-oxopropyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 24671230
(2-bromophenyl) 4-hydroxypent-2-enoate
CID 174533443
(E)-N-(3-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 17423420
2-bromo-N-[(Z)-(2-methyl-1,3-thiazol-4-yl)methylideneamino]benzamide
CID 9016496
(E)-N-[1-(4-fluorophenyl)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 18149479
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylprop-2-enamide
CID 47140362
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 16604534
3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one
CID 71356711
(Z)-N-[(4-bromophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 97435239
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 51306995

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl) (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
The IUPAC name of (2-bromophenyl) (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate (CID 16582941) is (2-bromophenyl) (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate.
What is the SMILES notation for (2-bromophenyl) (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
The canonical SMILES for (2-bromophenyl) (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate is Cc1nc(/C=C/C(=O)Oc2ccccc2Br)cs1.
What is the InChIKey of (2-bromophenyl) (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
The InChIKey is PRSWDFKPMVXFBM-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H10BrNO2S/c1-9-15-10(8-18-9)6-7-13(16)17-12-5-3-2-4-11(12)14/h2-8H,1H3/b7-6+.
What are the key properties of (2-bromophenyl) (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
(2-bromophenyl) (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate has a molecular weight of 324.20 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl) (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate is sourced from PubChem (CID 16582941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).