(E)-1-(6-chloro-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione

C21H15ClO4S — CID 12000760

IUPAC(E)-1-(6-chloro-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
SMILESCOc1ccc(/C=C/C(=O)CC(=O)c2cc3cc(Cl)ccc3sc2=O)cc1
InChIInChI=1S/C21H15ClO4S/c1-26-17-7-3-13(4-8-17)2-6-16(23)12-19(24)18-11-14-10-15(22)5-9-20(14)27-21(18)25/h2-11H,12H2,1H3/b6-2+
InChIKeyPFUNCYZEGTVBQF-QHHAFSJGSA-N
MW398.87 g/mol
LogP4.78
Rot. Bonds6

About (E)-1-(6-chloro-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione

(E)-1-(6-chloro-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione (PubChem CID 12000760) has the molecular formula C21H15ClO4S and a molecular weight of 398.87 g/mol. Its IUPAC name is (E)-1-(6-chloro-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione.

Molecular Properties

Compound Name(E)-1-(6-chloro-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
PubChem CID12000760
Molecular FormulaC21H15ClO4S
Molecular Weight398.87 g/mol
Exact Mass398.04
IUPAC Name(E)-1-(6-chloro-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
SMILESCOc1ccc(/C=C/C(=O)CC(=O)c2cc3cc(Cl)ccc3sc2=O)cc1
InChIInChI=1S/C21H15ClO4S/c1-26-17-7-3-13(4-8-17)2-6-16(23)12-19(24)18-11-14-10-15(22)5-9-20(14)27-21(18)25/h2-11H,12H2,1H3/b6-2+
InChIKeyPFUNCYZEGTVBQF-QHHAFSJGSA-N
XLogP4.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(7-iodo-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 67007884
(Z)-1-(7-chloro-2-oxo-1H-quinolin-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 67007967
(Z)-1-(5-methoxy-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 67008250
3-[3-(4-chlorophenyl)prop-2-enoyl]-7-methoxythiochromen-2-one
CID 67007831
6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]thiochromen-2-one
CID 87164613
6-iodo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one
CID 66811427
1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 78574899
N-(6-chloro-1,3-benzothiazol-2-yl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 8582396
(E)-1-(8-ethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 12002128
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
N-(5-chloro-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 881730
N-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 773597

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-chloro-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione?
The IUPAC name of (E)-1-(6-chloro-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione (CID 12000760) is (E)-1-(6-chloro-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione.
What is the SMILES notation for (E)-1-(6-chloro-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione?
The canonical SMILES for (E)-1-(6-chloro-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione is COc1ccc(/C=C/C(=O)CC(=O)c2cc3cc(Cl)ccc3sc2=O)cc1.
What is the InChIKey of (E)-1-(6-chloro-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione?
The InChIKey is PFUNCYZEGTVBQF-QHHAFSJGSA-N. The full InChI is InChI=1S/C21H15ClO4S/c1-26-17-7-3-13(4-8-17)2-6-16(23)12-19(24)18-11-14-10-15(22)5-9-20(14)27-21(18)25/h2-11H,12H2,1H3/b6-2+.
What are the key properties of (E)-1-(6-chloro-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione?
(E)-1-(6-chloro-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione has a molecular weight of 398.87 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-chloro-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione is sourced from PubChem (CID 12000760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).