[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate

C16H10ClNO3S2 — CID 71953152

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESO=C(C=Cc1nc2ccccc2s1)OCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C16H10ClNO3S2/c17-14-6-5-13(22-14)11(19)9-21-16(20)8-7-15-18-10-3-1-2-4-12(10)23-15/h1-8H,9H2
InChIKeyLZQMVLDYPNSMME-UHFFFAOYSA-N
MW363.85 g/mol
LogP4.45
Rot. Bonds5

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 71953152) has the molecular formula C16H10ClNO3S2 and a molecular weight of 363.85 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID71953152
Molecular FormulaC16H10ClNO3S2
Molecular Weight363.85 g/mol
Exact Mass362.98
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESO=C(C=Cc1nc2ccccc2s1)OCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C16H10ClNO3S2/c17-14-6-5-13(22-14)11(19)9-21-16(20)8-7-15-18-10-3-1-2-4-12(10)23-15/h1-8H,9H2
InChIKeyLZQMVLDYPNSMME-UHFFFAOYSA-N
XLogP4.45
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 2439434
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7905033
[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 3978990
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7905025
[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 2107873
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971986
[2-(2,5-dichloroanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907565
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527361
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 42903738
2-(1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)ethanone
CID 62276693
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527360
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527488

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 71953152) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate is O=C(C=Cc1nc2ccccc2s1)OCC(=O)c1ccc(Cl)s1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is LZQMVLDYPNSMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO3S2/c17-14-6-5-13(22-14)11(19)9-21-16(20)8-7-15-18-10-3-1-2-4-12(10)23-15/h1-8H,9H2.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 363.85 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 71953152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).