but-2-enedioic acid;2-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-4-ol

C22H22ClNO5S — CID 3060041

IUPACbut-2-enedioic acid;2-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-4-ol
SMILESCN(C)CCC=C1c2ccccc2Sc2c(O)cc(Cl)cc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H18ClNOS.C4H4O4/c1-20(2)9-5-7-13-14-6-3-4-8-17(14)22-18-15(13)10-12(19)11-16(18)21;5-3(6)1-2-4(7)8/h3-4,6-8,10-11,21H,5,9H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyLGOSCZYIELLRNJ-UHFFFAOYSA-N
MW447.94 g/mol
LogP4.61
Rot. Bonds5

About but-2-enedioic acid;2-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-4-ol

but-2-enedioic acid;2-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-4-ol (PubChem CID 3060041) has the molecular formula C22H22ClNO5S and a molecular weight of 447.94 g/mol. Its IUPAC name is but-2-enedioic acid;2-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-4-ol.

Molecular Properties

Compound Namebut-2-enedioic acid;2-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-4-ol
PubChem CID3060041
Molecular FormulaC22H22ClNO5S
Molecular Weight447.94 g/mol
Exact Mass447.09
IUPAC Namebut-2-enedioic acid;2-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-4-ol
SMILESCN(C)CCC=C1c2ccccc2Sc2c(O)cc(Cl)cc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H18ClNOS.C4H4O4/c1-20(2)9-5-7-13-14-6-3-4-8-17(14)22-18-15(13)10-12(19)11-16(18)21;5-3(6)1-2-4(7)8/h3-4,6-8,10-11,21H,5,9H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyLGOSCZYIELLRNJ-UHFFFAOYSA-N
XLogP4.61
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;(9Z)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol
CID 50990471
(Z)-but-2-enedioic acid;(3Z)-3-(2-cyclopropylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 24843250
N,N-dimethyl-3-(2-methylsulfanylthioxanthen-9-ylidene)propan-1-amine
CID 172742944
(9E)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol
CID 826540
3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride
CID 131707614
(3E)-N,N-dimethyl-3-(2-propan-2-ylthioxanthen-9-ylidene)propan-1-amine
CID 6444709
(E)-but-2-enedioic acid;(3E)-3-(6-fluoro-2-propan-2-ylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 6446976
3-(2-chloro-3-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 5054837
(9E)-9-[3-(dimethylamino)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide;hydrochloride
CID 6445244
(3E)-N,N-dimethyl-3-(2-phenylmethoxythioxanthen-9-ylidene)propan-1-amine
CID 6444974
(3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-diethylpropan-1-amine;hydrochloride
CID 6504516
(3Z)-3-(2-chloro-6-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride
CID 53351519

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-4-ol?
The IUPAC name of but-2-enedioic acid;2-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-4-ol (CID 3060041) is but-2-enedioic acid;2-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-4-ol.
What is the SMILES notation for but-2-enedioic acid;2-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-4-ol?
The canonical SMILES for but-2-enedioic acid;2-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-4-ol is CN(C)CCC=C1c2ccccc2Sc2c(O)cc(Cl)cc21.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-4-ol?
The InChIKey is LGOSCZYIELLRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNOS.C4H4O4/c1-20(2)9-5-7-13-14-6-3-4-8-17(14)22-18-15(13)10-12(19)11-16(18)21;5-3(6)1-2-4(7)8/h3-4,6-8,10-11,21H,5,9H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-4-ol?
but-2-enedioic acid;2-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-4-ol has a molecular weight of 447.94 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-4-ol is sourced from PubChem (CID 3060041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).