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

C16H11ClO2S — CID 18125452

IUPAC(3Z)-6-chloro-3-[(3-hydroxyphenyl)methylidene]thiochromen-4-one
SMILESO=C1/C(=C/c2cccc(O)c2)CSc2ccc(Cl)cc21
InChIInChI=1S/C16H11ClO2S/c17-12-4-5-15-14(8-12)16(19)11(9-20-15)6-10-2-1-3-13(18)7-10/h1-8,18H,9H2/b11-6+
InChIKeyNEPQLAOCTYSZOO-IZZDOVSWSA-N
MW302.78 g/mol
LogP4.42
Rot. Bonds1

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

(3Z)-6-chloro-3-[(3-hydroxyphenyl)methylidene]thiochromen-4-one (PubChem CID 18125452) has the molecular formula C16H11ClO2S and a molecular weight of 302.78 g/mol. Its IUPAC name is (3Z)-6-chloro-3-[(3-hydroxyphenyl)methylidene]thiochromen-4-one.

Molecular Properties

Compound Name(3Z)-6-chloro-3-[(3-hydroxyphenyl)methylidene]thiochromen-4-one
PubChem CID18125452
Molecular FormulaC16H11ClO2S
Molecular Weight302.78 g/mol
Exact Mass302.02
IUPAC Name(3Z)-6-chloro-3-[(3-hydroxyphenyl)methylidene]thiochromen-4-one
SMILESO=C1/C(=C/c2cccc(O)c2)CSc2ccc(Cl)cc21
InChIInChI=1S/C16H11ClO2S/c17-12-4-5-15-14(8-12)16(19)11(9-20-15)6-10-2-1-3-13(18)7-10/h1-8,18H,9H2/b11-6+
InChIKeyNEPQLAOCTYSZOO-IZZDOVSWSA-N
XLogP4.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]thiochromen-4-one
CID 18269848
(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
(2E)-2-[(3-chlorophenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 47091844
2-[4-[(6-chloro-4-oxothiochromen-3-ylidene)methyl]triazol-1-yl]acetic acid
CID 71847223
tert-butyl N-[[(E)-(6-chloro-4-oxothiochromen-3-ylidene)methyl]amino]-N-methylcarbamate
CID 70352176
(3Z,5E)-1-ethyl-3,5-bis[(3-hydroxyphenyl)methylidene]piperidin-1-ium-4-one
CID 8858585
(3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]-6-fluorothiochromen-4-one
CID 7945734
3-(hydroxymethylidene)-6-methylthiochromen-4-one
CID 70352626
5-[(2,4-dichlorophenyl)methylidene]thieno[2,3-b]thiopyran-4-one
CID 5236018
(2E)-2-benzylidene-7-chloro-3,4-dihydronaphthalen-1-one
CID 155364648
(3E)-6-fluoro-3-(quinolin-6-ylmethylidene)thiochromen-4-one
CID 55353387

Frequently Asked Questions

What is the IUPAC name of (3Z)-6-chloro-3-[(3-hydroxyphenyl)methylidene]thiochromen-4-one?
The IUPAC name of (3Z)-6-chloro-3-[(3-hydroxyphenyl)methylidene]thiochromen-4-one (CID 18125452) is (3Z)-6-chloro-3-[(3-hydroxyphenyl)methylidene]thiochromen-4-one.
What is the SMILES notation for (3Z)-6-chloro-3-[(3-hydroxyphenyl)methylidene]thiochromen-4-one?
The canonical SMILES for (3Z)-6-chloro-3-[(3-hydroxyphenyl)methylidene]thiochromen-4-one is O=C1/C(=C/c2cccc(O)c2)CSc2ccc(Cl)cc21.
What is the InChIKey of (3Z)-6-chloro-3-[(3-hydroxyphenyl)methylidene]thiochromen-4-one?
The InChIKey is NEPQLAOCTYSZOO-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H11ClO2S/c17-12-4-5-15-14(8-12)16(19)11(9-20-15)6-10-2-1-3-13(18)7-10/h1-8,18H,9H2/b11-6+.
What are the key properties of (3Z)-6-chloro-3-[(3-hydroxyphenyl)methylidene]thiochromen-4-one?
(3Z)-6-chloro-3-[(3-hydroxyphenyl)methylidene]thiochromen-4-one has a molecular weight of 302.78 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-chloro-3-[(3-hydroxyphenyl)methylidene]thiochromen-4-one is sourced from PubChem (CID 18125452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).