4-[(Z)-[2-[4-(3-chloro-4-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenolate

C22H22ClN3O3S — CID 6513010

IUPAC4-[(Z)-[2-[4-(3-chloro-4-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenolate
SMILESCOc1cc(/C=C2\SC(N3CC[NH+](c4ccc(C)c(Cl)c4)CC3)=NC2=O)ccc1[O-]
InChIInChI=1S/C22H22ClN3O3S/c1-14-3-5-16(13-17(14)23)25-7-9-26(10-8-25)22-24-21(28)20(30-22)12-15-4-6-18(27)19(11-15)29-2/h3-6,11-13,27H,7-10H2,1-2H3/b20-12-
InChIKeyXKJVVZRFJQINFN-NDENLUEZSA-N
MW443.96 g/mol
LogP2.23
Rot. Bonds3

About 4-[(Z)-[2-[4-(3-chloro-4-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenolate

4-[(Z)-[2-[4-(3-chloro-4-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenolate (PubChem CID 6513010) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is 4-[(Z)-[2-[4-(3-chloro-4-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenolate.

Molecular Properties

Compound Name4-[(Z)-[2-[4-(3-chloro-4-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenolate
PubChem CID6513010
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name4-[(Z)-[2-[4-(3-chloro-4-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenolate
SMILESCOc1cc(/C=C2\SC(N3CC[NH+](c4ccc(C)c(Cl)c4)CC3)=NC2=O)ccc1[O-]
InChIInChI=1S/C22H22ClN3O3S/c1-14-3-5-16(13-17(14)23)25-7-9-26(10-8-25)22-24-21(28)20(30-22)12-15-4-6-18(27)19(11-15)29-2/h3-6,11-13,27H,7-10H2,1-2H3/b20-12-
InChIKeyXKJVVZRFJQINFN-NDENLUEZSA-N
XLogP2.23
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[2-[4-(3-chloro-4-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenolate?
The IUPAC name of 4-[(Z)-[2-[4-(3-chloro-4-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenolate (CID 6513010) is 4-[(Z)-[2-[4-(3-chloro-4-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenolate.
What is the SMILES notation for 4-[(Z)-[2-[4-(3-chloro-4-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenolate?
The canonical SMILES for 4-[(Z)-[2-[4-(3-chloro-4-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenolate is COc1cc(/C=C2\SC(N3CC[NH+](c4ccc(C)c(Cl)c4)CC3)=NC2=O)ccc1[O-].
What is the InChIKey of 4-[(Z)-[2-[4-(3-chloro-4-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenolate?
The InChIKey is XKJVVZRFJQINFN-NDENLUEZSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-14-3-5-16(13-17(14)23)25-7-9-26(10-8-25)22-24-21(28)20(30-22)12-15-4-6-18(27)19(11-15)29-2/h3-6,11-13,27H,7-10H2,1-2H3/b20-12-.
What are the key properties of 4-[(Z)-[2-[4-(3-chloro-4-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenolate?
4-[(Z)-[2-[4-(3-chloro-4-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenolate has a molecular weight of 443.96 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[2-[4-(3-chloro-4-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenolate is sourced from PubChem (CID 6513010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).