O-ethyl [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylmethanethioate

C14H13BrN2O2S3 — CID 2324950

IUPACO-ethyl [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylmethanethioate
SMILESCCOC(=S)SCC(=O)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C14H13BrN2O2S3/c1-2-19-14(20)22-8-12(18)17-13-16-11(7-21-13)9-3-5-10(15)6-4-9/h3-7H,2,8H2,1H3,(H,16,17,18)
InChIKeyUTAPERXSJDJQRV-UHFFFAOYSA-N
MW417.38 g/mol
LogP4.57
Rot. Bonds5

About O-ethyl [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylmethanethioate

O-ethyl [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylmethanethioate (PubChem CID 2324950) has the molecular formula C14H13BrN2O2S3 and a molecular weight of 417.38 g/mol. Its IUPAC name is O-ethyl [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylmethanethioate
PubChem CID2324950
Molecular FormulaC14H13BrN2O2S3
Molecular Weight417.38 g/mol
Exact Mass415.93
IUPAC NameO-ethyl [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylmethanethioate
SMILESCCOC(=S)SCC(=O)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C14H13BrN2O2S3/c1-2-19-14(20)22-8-12(18)17-13-16-11(7-21-13)9-3-5-10(15)6-4-9/h3-7H,2,8H2,1H3,(H,16,17,18)
InChIKeyUTAPERXSJDJQRV-UHFFFAOYSA-N
XLogP4.57
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylmethanethioate (CID 2324950) is O-ethyl [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylmethanethioate is CCOC(=S)SCC(=O)Nc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of O-ethyl [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylmethanethioate?
The InChIKey is UTAPERXSJDJQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S3/c1-2-19-14(20)22-8-12(18)17-13-16-11(7-21-13)9-3-5-10(15)6-4-9/h3-7H,2,8H2,1H3,(H,16,17,18).
What are the key properties of O-ethyl [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylmethanethioate?
O-ethyl [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylmethanethioate has a molecular weight of 417.38 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylmethanethioate is sourced from PubChem (CID 2324950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).