(E)-but-2-enedioic acid;(9Z)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol

C22H22ClNO5S — CID 50990471

IUPAC(E)-but-2-enedioic acid;(9Z)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol
SMILESCN(C)CC/C=C1/c2cc(O)ccc2Sc2ccc(Cl)cc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H18ClNOS.C4H4O4/c1-20(2)9-3-4-14-15-10-12(19)5-7-17(15)22-18-8-6-13(21)11-16(14)18;5-3(6)1-2-4(7)8/h4-8,10-11,21H,3,9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b14-4+;2-1+
InChIKeyRGDNFMIFGYFUMC-LHKCSRJASA-N
MW447.94 g/mol
LogP4.61
Rot. Bonds5

About (E)-but-2-enedioic acid;(9Z)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol

(E)-but-2-enedioic acid;(9Z)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol (PubChem CID 50990471) has the molecular formula C22H22ClNO5S and a molecular weight of 447.94 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(9Z)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(9Z)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol
PubChem CID50990471
Molecular FormulaC22H22ClNO5S
Molecular Weight447.94 g/mol
Exact Mass447.09
IUPAC Name(E)-but-2-enedioic acid;(9Z)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol
SMILESCN(C)CC/C=C1/c2cc(O)ccc2Sc2ccc(Cl)cc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H18ClNOS.C4H4O4/c1-20(2)9-3-4-14-15-10-12(19)5-7-17(15)22-18-8-6-13(21)11-16(14)18;5-3(6)1-2-4(7)8/h4-8,10-11,21H,3,9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b14-4+;2-1+
InChIKeyRGDNFMIFGYFUMC-LHKCSRJASA-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

(9E)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol
CID 826540
but-2-enedioic acid;2-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-4-ol
CID 3060041
(Z)-but-2-enedioic acid;(3Z)-3-(2-cyclopropylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 24843250
(3Z)-3-(2-chloro-6-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride
CID 53351519
(3Z)-3-(2-chloro-6-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 1229965
(E)-but-2-enedioic acid;(3E)-3-(6-fluoro-2-propan-2-ylthioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 6446976
3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride
CID 131707614
(3E)-3-(2-chloro-10-oxothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 6441320
(3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-diethylpropan-1-amine;hydrochloride
CID 6504516
2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-5-ol
CID 57376953
(3E)-3-(2-chloro-3,6-difluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride
CID 53351401
N,N-dimethyl-3-(2-methylsulfanylthioxanthen-9-ylidene)propan-1-amine
CID 172742944

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(9Z)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol?
The IUPAC name of (E)-but-2-enedioic acid;(9Z)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol (CID 50990471) is (E)-but-2-enedioic acid;(9Z)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol.
What is the SMILES notation for (E)-but-2-enedioic acid;(9Z)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol?
The canonical SMILES for (E)-but-2-enedioic acid;(9Z)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol is CN(C)CC/C=C1/c2cc(O)ccc2Sc2ccc(Cl)cc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(9Z)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol?
The InChIKey is RGDNFMIFGYFUMC-LHKCSRJASA-N. The full InChI is InChI=1S/C18H18ClNOS.C4H4O4/c1-20(2)9-3-4-14-15-10-12(19)5-7-17(15)22-18-8-6-13(21)11-16(14)18;5-3(6)1-2-4(7)8/h4-8,10-11,21H,3,9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b14-4+;2-1+.
What are the key properties of (E)-but-2-enedioic acid;(9Z)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol?
(E)-but-2-enedioic acid;(9Z)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-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 (E)-but-2-enedioic acid;(9Z)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol is sourced from PubChem (CID 50990471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).