(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

C18H11ClN2O3S2 — CID 7721476

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1sc2ccccc2c1Cl)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C18H11ClN2O3S2/c19-17-12-3-1-2-4-13(12)26-14(17)5-6-16(23)24-10-11-9-15(22)21-7-8-25-18(21)20-11/h1-9H,10H2/b6-5+
InChIKeyRHCYZBHCODERKL-AATRIKPKSA-N
MW402.88 g/mol
LogP4.38
Rot. Bonds4

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (PubChem CID 7721476) has the molecular formula C18H11ClN2O3S2 and a molecular weight of 402.88 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
PubChem CID7721476
Molecular FormulaC18H11ClN2O3S2
Molecular Weight402.88 g/mol
Exact Mass401.99
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1sc2ccccc2c1Cl)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C18H11ClN2O3S2/c19-17-12-3-1-2-4-13(12)26-14(17)5-6-16(23)24-10-11-9-15(22)21-7-8-25-18(21)20-11/h1-9H,10H2/b6-5+
InChIKeyRHCYZBHCODERKL-AATRIKPKSA-N
XLogP4.38
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate
CID 6251421
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-fluorophenyl)prop-2-enoate
CID 3578810
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 3929183
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-nitrophenyl)prop-2-enoate
CID 3524326
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 4260891
(2-bromophenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721545
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 43032018
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 92967343
(4-methylsulfanylphenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721548
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloropyridine-3-carboxylate
CID 2653786
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(1H-indol-3-yl)acetate
CID 4561051
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721380

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (CID 7721476) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is O=C(/C=C/c1sc2ccccc2c1Cl)OCc1cc(=O)n2ccsc2n1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The InChIKey is RHCYZBHCODERKL-AATRIKPKSA-N. The full InChI is InChI=1S/C18H11ClN2O3S2/c19-17-12-3-1-2-4-13(12)26-14(17)5-6-16(23)24-10-11-9-15(22)21-7-8-25-18(21)20-11/h1-9H,10H2/b6-5+.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate has a molecular weight of 402.88 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 7721476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).