zinc;2-ethyl-4-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]-1H-pyrazol-3-one;bis((Z)-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-(1-methyl-5-oxopyrazol-4-ylidene)methanethiolate)

C49H51N9O12S6Zn — CID 172938478

IUPACzinc;2-ethyl-4-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]-1H-pyrazol-3-one;bis((Z)-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-(1-methyl-5-oxopyrazol-4-ylidene)methanethiolate)
SMILESCCn1[nH]cc(C(=S)c2ccc3c(c2C)/C(=N/OC)CCS3(=O)=O)c1=O.CO/N=C1\CCS(=O)(=O)c2ccc(/C([S-])=C3\C=NN(C)C3=O)c(C)c21.CO/N=C1\CCS(=O)(=O)c2ccc(/C([S-])=C3\C=NN(C)C3=O)c(C)c21.[Zn+2]
InChIInChI=1S/C17H19N3O4S2.2C16H17N3O4S2.Zn/c1-4-20-17(21)12(9-18-20)16(25)11-5-6-14-15(10(11)2)13(19-24-3)7-8-26(14,22)23;2*1-9-10(15(24)11-8-17-19(2)16(11)20)4-5-13-14(9)12(18-23-3)6-7-25(13,21)22;/h5-6,9,18H,4,7-8H2,1-3H3;2*4-5,8,24H,6-7H2,1-3H3;/q;;;+2/p-2/b19-13+;2*15-11-,18-12+;
InChIKeyTUNHAPOXBJTICF-WRKMBZEISA-L
MW1215.79 g/mol
LogP4.27
Rot. Bonds8

About zinc;2-ethyl-4-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]-1H-pyrazol-3-one;bis((Z)-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-(1-methyl-5-oxopyrazol-4-ylidene)methanethiolate)

zinc;2-ethyl-4-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]-1H-pyrazol-3-one;bis((Z)-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-(1-methyl-5-oxopyrazol-4-ylidene)methanethiolate) (PubChem CID 172938478) has the molecular formula C49H51N9O12S6Zn and a molecular weight of 1215.79 g/mol. Its IUPAC name is zinc;2-ethyl-4-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]-1H-pyrazol-3-one;bis((Z)-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-(1-methyl-5-oxopyrazol-4-ylidene)methanethiolate).

Molecular Properties

Compound Namezinc;2-ethyl-4-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]-1H-pyrazol-3-one;bis((Z)-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-(1-methyl-5-oxopyrazol-4-ylidene)methanethiolate)
PubChem CID172938478
Molecular FormulaC49H51N9O12S6Zn
Molecular Weight1215.79 g/mol
Exact Mass1213.13
IUPAC Namezinc;2-ethyl-4-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]-1H-pyrazol-3-one;bis((Z)-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-(1-methyl-5-oxopyrazol-4-ylidene)methanethiolate)
SMILESCCn1[nH]cc(C(=S)c2ccc3c(c2C)/C(=N/OC)CCS3(=O)=O)c1=O.CO/N=C1\CCS(=O)(=O)c2ccc(/C([S-])=C3\C=NN(C)C3=O)c(C)c21.CO/N=C1\CCS(=O)(=O)c2ccc(/C([S-])=C3\C=NN(C)C3=O)c(C)c21.[Zn+2]
InChIInChI=1S/C17H19N3O4S2.2C16H17N3O4S2.Zn/c1-4-20-17(21)12(9-18-20)16(25)11-5-6-14-15(10(11)2)13(19-24-3)7-8-26(14,22)23;2*1-9-10(15(24)11-8-17-19(2)16(11)20)4-5-13-14(9)12(18-23-3)6-7-25(13,21)22;/h5-6,9,18H,4,7-8H2,1-3H3;2*4-5,8,24H,6-7H2,1-3H3;/q;;;+2/p-2/b19-13+;2*15-11-,18-12+;
InChIKeyTUNHAPOXBJTICF-WRKMBZEISA-L
XLogP4.27
TPSA270.32 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001215.79
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze zinc;2-ethyl-4-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]-1H-pyrazol-3-one;bis((Z)-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-(1-methyl-5-oxopyrazol-4-ylidene)methanethiolate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of zinc;2-ethyl-4-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]-1H-pyrazol-3-one;bis((Z)-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-(1-methyl-5-oxopyrazol-4-ylidene)methanethiolate)?
The IUPAC name of zinc;2-ethyl-4-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]-1H-pyrazol-3-one;bis((Z)-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-(1-methyl-5-oxopyrazol-4-ylidene)methanethiolate) (CID 172938478) is zinc;2-ethyl-4-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]-1H-pyrazol-3-one;bis((Z)-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-(1-methyl-5-oxopyrazol-4-ylidene)methanethiolate).
What is the SMILES notation for zinc;2-ethyl-4-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]-1H-pyrazol-3-one;bis((Z)-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-(1-methyl-5-oxopyrazol-4-ylidene)methanethiolate)?
The canonical SMILES for zinc;2-ethyl-4-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]-1H-pyrazol-3-one;bis((Z)-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-(1-methyl-5-oxopyrazol-4-ylidene)methanethiolate) is CCn1[nH]cc(C(=S)c2ccc3c(c2C)/C(=N/OC)CCS3(=O)=O)c1=O.CO/N=C1\CCS(=O)(=O)c2ccc(/C([S-])=C3\C=NN(C)C3=O)c(C)c21.CO/N=C1\CCS(=O)(=O)c2ccc(/C([S-])=C3\C=NN(C)C3=O)c(C)c21.[Zn+2].
What is the InChIKey of zinc;2-ethyl-4-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]-1H-pyrazol-3-one;bis((Z)-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-(1-methyl-5-oxopyrazol-4-ylidene)methanethiolate)?
The InChIKey is TUNHAPOXBJTICF-WRKMBZEISA-L. The full InChI is InChI=1S/C17H19N3O4S2.2C16H17N3O4S2.Zn/c1-4-20-17(21)12(9-18-20)16(25)11-5-6-14-15(10(11)2)13(19-24-3)7-8-26(14,22)23;2*1-9-10(15(24)11-8-17-19(2)16(11)20)4-5-13-14(9)12(18-23-3)6-7-25(13,21)22;/h5-6,9,18H,4,7-8H2,1-3H3;2*4-5,8,24H,6-7H2,1-3H3;/q;;;+2/p-2/b19-13+;2*15-11-,18-12+;.
What are the key properties of zinc;2-ethyl-4-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]-1H-pyrazol-3-one;bis((Z)-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-(1-methyl-5-oxopyrazol-4-ylidene)methanethiolate)?
zinc;2-ethyl-4-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]-1H-pyrazol-3-one;bis((Z)-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-(1-methyl-5-oxopyrazol-4-ylidene)methanethiolate) has a molecular weight of 1215.79 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2-ethyl-4-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]-1H-pyrazol-3-one;bis((Z)-[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-(1-methyl-5-oxopyrazol-4-ylidene)methanethiolate) is sourced from PubChem (CID 172938478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).