4-[(2-acetyloxyimino-1-oxo-3H-inden-5-yl)sulfanyl]benzenecarbothioic S-acid

C18H13NO4S2 — CID 144797804

IUPAC4-[(2-acetyloxyimino-1-oxo-3H-inden-5-yl)sulfanyl]benzenecarbothioic S-acid
SMILESCC(=O)ON=C1Cc2cc(Sc3ccc(C(=O)S)cc3)ccc2C1=O
InChIInChI=1S/C18H13NO4S2/c1-10(20)23-19-16-9-12-8-14(6-7-15(12)17(16)21)25-13-4-2-11(3-5-13)18(22)24/h2-8H,9H2,1H3,(H,22,24)
InChIKeyDEWSBZHGIXQBOO-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.57
Rot. Bonds4

About 4-[(2-acetyloxyimino-1-oxo-3H-inden-5-yl)sulfanyl]benzenecarbothioic S-acid

4-[(2-acetyloxyimino-1-oxo-3H-inden-5-yl)sulfanyl]benzenecarbothioic S-acid (PubChem CID 144797804) has the molecular formula C18H13NO4S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-[(2-acetyloxyimino-1-oxo-3H-inden-5-yl)sulfanyl]benzenecarbothioic S-acid.

Molecular Properties

Compound Name4-[(2-acetyloxyimino-1-oxo-3H-inden-5-yl)sulfanyl]benzenecarbothioic S-acid
PubChem CID144797804
Molecular FormulaC18H13NO4S2
Molecular Weight371.44 g/mol
Exact Mass371.03
IUPAC Name4-[(2-acetyloxyimino-1-oxo-3H-inden-5-yl)sulfanyl]benzenecarbothioic S-acid
SMILESCC(=O)ON=C1Cc2cc(Sc3ccc(C(=O)S)cc3)ccc2C1=O
InChIInChI=1S/C18H13NO4S2/c1-10(20)23-19-16-9-12-8-14(6-7-15(12)17(16)21)25-13-4-2-11(3-5-13)18(22)24/h2-8H,9H2,1H3,(H,22,24)
InChIKeyDEWSBZHGIXQBOO-UHFFFAOYSA-N
XLogP3.57
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-(4-acetylphenyl)sulfanyl-2-hydroxyimino-3H-inden-1-one
CID 144797795
[(E)-[6-(3-methylbutoxy)-3-oxo-1H-inden-2-ylidene]amino] acetate
CID 153177035
[(Z)-(6-octoxy-3-oxo-1H-inden-2-ylidene)amino] acetate
CID 146879565
[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate
CID 58276078
1-[4-(2,3-dihydro-1H-inden-5-ylsulfanyl)phenyl]ethanone
CID 43330702
[(5-chloro-2,3-dihydroinden-1-ylidene)amino] acetate
CID 76738695
5-(4-pentanoylphenyl)sulfanyl-2,3-dihydroinden-1-one
CID 141405012
[(E)-(7-methyl-1-oxo-3,4-dihydrophenanthren-2-ylidene)amino] acetate
CID 58489988
[(E)-(2-methyl-7-naphthalen-2-ylsulfanyl-4-oxothiochromen-3-ylidene)amino] acetate
CID 58527804
2-imino-5-(4-propan-2-ylphenyl)sulfanyl-3H-inden-1-one
CID 175321853
[[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]amino] acetate
CID 1115369
5-[4-(cyclopentanecarbonyl)phenyl]sulfanyl-2,3-dihydroinden-1-one
CID 151933304

Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetyloxyimino-1-oxo-3H-inden-5-yl)sulfanyl]benzenecarbothioic S-acid?
The IUPAC name of 4-[(2-acetyloxyimino-1-oxo-3H-inden-5-yl)sulfanyl]benzenecarbothioic S-acid (CID 144797804) is 4-[(2-acetyloxyimino-1-oxo-3H-inden-5-yl)sulfanyl]benzenecarbothioic S-acid.
What is the SMILES notation for 4-[(2-acetyloxyimino-1-oxo-3H-inden-5-yl)sulfanyl]benzenecarbothioic S-acid?
The canonical SMILES for 4-[(2-acetyloxyimino-1-oxo-3H-inden-5-yl)sulfanyl]benzenecarbothioic S-acid is CC(=O)ON=C1Cc2cc(Sc3ccc(C(=O)S)cc3)ccc2C1=O.
What is the InChIKey of 4-[(2-acetyloxyimino-1-oxo-3H-inden-5-yl)sulfanyl]benzenecarbothioic S-acid?
The InChIKey is DEWSBZHGIXQBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4S2/c1-10(20)23-19-16-9-12-8-14(6-7-15(12)17(16)21)25-13-4-2-11(3-5-13)18(22)24/h2-8H,9H2,1H3,(H,22,24).
What are the key properties of 4-[(2-acetyloxyimino-1-oxo-3H-inden-5-yl)sulfanyl]benzenecarbothioic S-acid?
4-[(2-acetyloxyimino-1-oxo-3H-inden-5-yl)sulfanyl]benzenecarbothioic S-acid has a molecular weight of 371.44 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetyloxyimino-1-oxo-3H-inden-5-yl)sulfanyl]benzenecarbothioic S-acid is sourced from PubChem (CID 144797804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).