ethyl 2-[4-[(E)-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)amino]sulfonylphenyl]-4,5-dihydrobenzo[g]indazole-3-carboxylate

C29H24N4O5S2 — CID 10886310

IUPACethyl 2-[4-[(E)-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)amino]sulfonylphenyl]-4,5-dihydrobenzo[g]indazole-3-carboxylate
SMILESCCOC(=O)c1c2c(nn1-c1ccc(S(=O)(=O)/N=C3/SCC(=O)N3c3ccccc3)cc1)-c1ccccc1CC2
InChIInChI=1S/C29H24N4O5S2/c1-2-38-28(35)27-24-17-12-19-8-6-7-11-23(19)26(24)30-33(27)21-13-15-22(16-14-21)40(36,37)31-29-32(25(34)18-39-29)20-9-4-3-5-10-20/h3-11,13-16H,2,12,17-18H2,1H3/b31-29+
InChIKeyDPPUOAAKIUTTJX-OWWNRXNESA-N
MW572.67 g/mol
LogP4.64
Rot. Bonds6

About ethyl 2-[4-[(E)-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)amino]sulfonylphenyl]-4,5-dihydrobenzo[g]indazole-3-carboxylate

ethyl 2-[4-[(E)-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)amino]sulfonylphenyl]-4,5-dihydrobenzo[g]indazole-3-carboxylate (PubChem CID 10886310) has the molecular formula C29H24N4O5S2 and a molecular weight of 572.67 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)amino]sulfonylphenyl]-4,5-dihydrobenzo[g]indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)amino]sulfonylphenyl]-4,5-dihydrobenzo[g]indazole-3-carboxylate
PubChem CID10886310
Molecular FormulaC29H24N4O5S2
Molecular Weight572.67 g/mol
Exact Mass572.12
IUPAC Nameethyl 2-[4-[(E)-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)amino]sulfonylphenyl]-4,5-dihydrobenzo[g]indazole-3-carboxylate
SMILESCCOC(=O)c1c2c(nn1-c1ccc(S(=O)(=O)/N=C3/SCC(=O)N3c3ccccc3)cc1)-c1ccccc1CC2
InChIInChI=1S/C29H24N4O5S2/c1-2-38-28(35)27-24-17-12-19-8-6-7-11-23(19)26(24)30-33(27)21-13-15-22(16-14-21)40(36,37)31-29-32(25(34)18-39-29)20-9-4-3-5-10-20/h3-11,13-16H,2,12,17-18H2,1H3/b31-29+
InChIKeyDPPUOAAKIUTTJX-OWWNRXNESA-N
XLogP4.64
TPSA110.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.67
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 2140708
ethyl 4-(2-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)benzoate
CID 102417948
ethyl 4-(3,5-dioxothiomorpholin-4-yl)benzoate
CID 2732377
4-methyl-N-(4-oxo-3-phenyl-1,3-thiazetidin-2-ylidene)benzenesulfonamide
CID 5257741
ethyl 8-nitro-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66578741
ethyl 4-(2-imino-4-oxo-1,3-thiazolidin-3-yl)benzoate
CID 622006
ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148
ethyl 4-azido-1-(4-chlorophenyl)-3-(5-ethylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyrazole-5-carboxylate
CID 139231905
ethyl 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]sulfonylbenzoate
CID 26451946
ethyl 14,21-dioxo-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,12,15,17,19-octaene-12-carboxylate
CID 102363988
ethyl 5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylate
CID 54461559
4-O-ethyl 3-O-methyl 5-(benzenesulfonyl)-1-phenylpyrazole-3,4-dicarboxylate
CID 50907965

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)amino]sulfonylphenyl]-4,5-dihydrobenzo[g]indazole-3-carboxylate?
The IUPAC name of ethyl 2-[4-[(E)-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)amino]sulfonylphenyl]-4,5-dihydrobenzo[g]indazole-3-carboxylate (CID 10886310) is ethyl 2-[4-[(E)-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)amino]sulfonylphenyl]-4,5-dihydrobenzo[g]indazole-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(E)-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)amino]sulfonylphenyl]-4,5-dihydrobenzo[g]indazole-3-carboxylate?
The canonical SMILES for ethyl 2-[4-[(E)-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)amino]sulfonylphenyl]-4,5-dihydrobenzo[g]indazole-3-carboxylate is CCOC(=O)c1c2c(nn1-c1ccc(S(=O)(=O)/N=C3/SCC(=O)N3c3ccccc3)cc1)-c1ccccc1CC2.
What is the InChIKey of ethyl 2-[4-[(E)-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)amino]sulfonylphenyl]-4,5-dihydrobenzo[g]indazole-3-carboxylate?
The InChIKey is DPPUOAAKIUTTJX-OWWNRXNESA-N. The full InChI is InChI=1S/C29H24N4O5S2/c1-2-38-28(35)27-24-17-12-19-8-6-7-11-23(19)26(24)30-33(27)21-13-15-22(16-14-21)40(36,37)31-29-32(25(34)18-39-29)20-9-4-3-5-10-20/h3-11,13-16H,2,12,17-18H2,1H3/b31-29+.
What are the key properties of ethyl 2-[4-[(E)-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)amino]sulfonylphenyl]-4,5-dihydrobenzo[g]indazole-3-carboxylate?
ethyl 2-[4-[(E)-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)amino]sulfonylphenyl]-4,5-dihydrobenzo[g]indazole-3-carboxylate has a molecular weight of 572.67 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)amino]sulfonylphenyl]-4,5-dihydrobenzo[g]indazole-3-carboxylate is sourced from PubChem (CID 10886310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).