4-chloro-3-[5-[(Z)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

C19H13ClNO7S- — CID 2189968

IUPAC4-chloro-3-[5-[(Z)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C1=O
InChIInChI=1S/C19H14ClNO7S/c1-9(18(25)27-2)21-16(22)15(29-19(21)26)8-11-4-6-14(28-11)12-7-10(17(23)24)3-5-13(12)20/h3-9H,1-2H3,(H,23,24)/p-1/b15-8-/t9-/m0/s1
InChIKeyIKXPWFSYUOHBIK-AVPSXBMNSA-M
MW434.83 g/mol
LogP2.56
Rot. Bonds5

About 4-chloro-3-[5-[(Z)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

4-chloro-3-[5-[(Z)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 2189968) has the molecular formula C19H13ClNO7S- and a molecular weight of 434.83 g/mol. Its IUPAC name is 4-chloro-3-[5-[(Z)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Name4-chloro-3-[5-[(Z)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
PubChem CID2189968
Molecular FormulaC19H13ClNO7S-
Molecular Weight434.83 g/mol
Exact Mass434.01
IUPAC Name4-chloro-3-[5-[(Z)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C1=O
InChIInChI=1S/C19H14ClNO7S/c1-9(18(25)27-2)21-16(22)15(29-19(21)26)8-11-4-6-14(28-11)12-7-10(17(23)24)3-5-13(12)20/h3-9H,1-2H3,(H,23,24)/p-1/b15-8-/t9-/m0/s1
InChIKeyIKXPWFSYUOHBIK-AVPSXBMNSA-M
XLogP2.56
TPSA116.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.83
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-chloro-3-[5-[(Z)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate with MolForge

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Related Compounds

3-[5-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
CID 2189315
methyl (2S)-2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126109386
methyl (2R)-2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126111683
methyl (2R)-2-[(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126077582
methyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6516537
4-chloro-3-[5-[(E)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 2177699
4-chloro-3-[5-[(Z)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126207767
3-[5-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-chlorobenzoate
CID 2716186
2-chloro-5-[5-[(Z)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126018534
4-chloro-3-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126258775
4-[5-[(E)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate
CID 2175132
ethyl 2-[5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2924497

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[(Z)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of 4-chloro-3-[5-[(Z)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 2189968) is 4-chloro-3-[5-[(Z)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for 4-chloro-3-[5-[(Z)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for 4-chloro-3-[5-[(Z)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is COC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C1=O.
What is the InChIKey of 4-chloro-3-[5-[(Z)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The InChIKey is IKXPWFSYUOHBIK-AVPSXBMNSA-M. The full InChI is InChI=1S/C19H14ClNO7S/c1-9(18(25)27-2)21-16(22)15(29-19(21)26)8-11-4-6-14(28-11)12-7-10(17(23)24)3-5-13(12)20/h3-9H,1-2H3,(H,23,24)/p-1/b15-8-/t9-/m0/s1.
What are the key properties of 4-chloro-3-[5-[(Z)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
4-chloro-3-[5-[(Z)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 434.83 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-[(Z)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 2189968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).