(3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]thiochromen-4-one

C16H10Cl2OS — CID 18269848

IUPAC(3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]thiochromen-4-one
SMILESO=C1/C(=C/c2cccc(Cl)c2)CSc2ccc(Cl)cc21
InChIInChI=1S/C16H10Cl2OS/c17-12-3-1-2-10(7-12)6-11-9-20-15-5-4-13(18)8-14(15)16(11)19/h1-8H,9H2/b11-6+
InChIKeyXZMPVPCAFANASR-IZZDOVSWSA-N
MW321.23 g/mol
LogP5.37
Rot. Bonds1

About (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]thiochromen-4-one

(3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]thiochromen-4-one (PubChem CID 18269848) has the molecular formula C16H10Cl2OS and a molecular weight of 321.23 g/mol. Its IUPAC name is (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]thiochromen-4-one.

Molecular Properties

Compound Name(3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]thiochromen-4-one
PubChem CID18269848
Molecular FormulaC16H10Cl2OS
Molecular Weight321.23 g/mol
Exact Mass319.98
IUPAC Name(3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]thiochromen-4-one
SMILESO=C1/C(=C/c2cccc(Cl)c2)CSc2ccc(Cl)cc21
InChIInChI=1S/C16H10Cl2OS/c17-12-3-1-2-10(7-12)6-11-9-20-15-5-4-13(18)8-14(15)16(11)19/h1-8H,9H2/b11-6+
InChIKeyXZMPVPCAFANASR-IZZDOVSWSA-N
XLogP5.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.23
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-6-chloro-3-[(3-hydroxyphenyl)methylidene]thiochromen-4-one
CID 18125452
(3Z)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one
CID 45028843
(3Z)-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one
CID 45028764
2-[4-[(6-chloro-4-oxothiochromen-3-ylidene)methyl]triazol-1-yl]acetic acid
CID 71847223
(2E)-2-[(3-chlorophenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 47091844
(2E)-2-benzylidene-7-chloro-3,4-dihydronaphthalen-1-one
CID 155364648
(3E)-6-fluoro-3-(quinolin-6-ylmethylidene)thiochromen-4-one
CID 55353387
N-[3-[(8-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide
CID 76837882
(5Z)-5-[(3-bromophenyl)methylidene]thieno[2,3-b]thiopyran-4-one
CID 1488878
(3Z)-3-[(4-chlorophenyl)methylidene]thiopyrano[2,3-b]pyridin-4-one
CID 11403483
6-fluoro-3-(thiophen-2-ylmethylidene)thiochromen-4-one
CID 2741214
6-chloro-3-[(3-chlorophenyl)methylidene]-1,2-dihydroindole
CID 91397746

Frequently Asked Questions

What is the IUPAC name of (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]thiochromen-4-one?
The IUPAC name of (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]thiochromen-4-one (CID 18269848) is (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]thiochromen-4-one.
What is the SMILES notation for (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]thiochromen-4-one?
The canonical SMILES for (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]thiochromen-4-one is O=C1/C(=C/c2cccc(Cl)c2)CSc2ccc(Cl)cc21.
What is the InChIKey of (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]thiochromen-4-one?
The InChIKey is XZMPVPCAFANASR-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H10Cl2OS/c17-12-3-1-2-10(7-12)6-11-9-20-15-5-4-13(18)8-14(15)16(11)19/h1-8H,9H2/b11-6+.
What are the key properties of (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]thiochromen-4-one?
(3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]thiochromen-4-one has a molecular weight of 321.23 g/mol, XLogP of 5.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]thiochromen-4-one is sourced from PubChem (CID 18269848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).