[(E)-(2-methyl-7-naphthalen-2-ylsulfanyl-4-oxothiochromen-3-ylidene)amino] acetate

C22H17NO3S2 — CID 58527804

IUPAC[(E)-(2-methyl-7-naphthalen-2-ylsulfanyl-4-oxothiochromen-3-ylidene)amino] acetate
SMILESCC(=O)O/N=C1\C(=O)c2ccc(Sc3ccc4ccccc4c3)cc2SC1C
InChIInChI=1S/C22H17NO3S2/c1-13-21(23-26-14(2)24)22(25)19-10-9-18(12-20(19)27-13)28-17-8-7-15-5-3-4-6-16(15)11-17/h3-13H,1-2H3/b23-21-
InChIKeyXHACQQRPXGUVLM-LNVKXUELSA-N
MW407.52 g/mol
LogP5.59
Rot. Bonds3

About [(E)-(2-methyl-7-naphthalen-2-ylsulfanyl-4-oxothiochromen-3-ylidene)amino] acetate

[(E)-(2-methyl-7-naphthalen-2-ylsulfanyl-4-oxothiochromen-3-ylidene)amino] acetate (PubChem CID 58527804) has the molecular formula C22H17NO3S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is [(E)-(2-methyl-7-naphthalen-2-ylsulfanyl-4-oxothiochromen-3-ylidene)amino] acetate.

Molecular Properties

Compound Name[(E)-(2-methyl-7-naphthalen-2-ylsulfanyl-4-oxothiochromen-3-ylidene)amino] acetate
PubChem CID58527804
Molecular FormulaC22H17NO3S2
Molecular Weight407.52 g/mol
Exact Mass407.06
IUPAC Name[(E)-(2-methyl-7-naphthalen-2-ylsulfanyl-4-oxothiochromen-3-ylidene)amino] acetate
SMILESCC(=O)O/N=C1\C(=O)c2ccc(Sc3ccc4ccccc4c3)cc2SC1C
InChIInChI=1S/C22H17NO3S2/c1-13-21(23-26-14(2)24)22(25)19-10-9-18(12-20(19)27-13)28-17-8-7-15-5-3-4-6-16(15)11-17/h3-13H,1-2H3/b23-21-
InChIKeyXHACQQRPXGUVLM-LNVKXUELSA-N
XLogP5.59
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.59
H-Bond Donors ≤ 50
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'}

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Related Compounds

(1-naphthalen-2-ylethylideneamino) acetate
CID 54130886
S-naphthalen-2-yl 9,10-dioxoanthracene-2-carbothioate
CID 177065176
2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid
CID 81285230
2-(naphthalen-2-ylsulfanylmethyl)isoindole-1,3-dione
CID 2500697
tert-butyl (NE)-N-(naphthalen-2-ylmethylidene)carbamate
CID 11858848
[[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]amino] acetate
CID 1115369
[[1-[7-(4-methylphenyl)sulfanyl-9,9-diphenylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] acetate
CID 151597187
naphthalen-2-yl 4-methylthiadiazole-5-carboxylate
CID 141234625
[(E)-[7-ethyl-10-(2-methylbenzoyl)-4-oxo-2-phenyl-9,10-dihydrothiopyrano[3,2-c]carbazol-3-ylidene]amino] acetate
CID 88886098
3-bromo-5-naphthalen-2-ylsulfanylbenzoic acid
CID 102823803
(2-amino-2-oxoethyl) 2-naphthalen-2-ylsulfanylacetate
CID 2096952
(2E,5R)-5-methyl-2-[(E)-1-naphthalen-2-ylethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136728737

Frequently Asked Questions

What is the IUPAC name of [(E)-(2-methyl-7-naphthalen-2-ylsulfanyl-4-oxothiochromen-3-ylidene)amino] acetate?
The IUPAC name of [(E)-(2-methyl-7-naphthalen-2-ylsulfanyl-4-oxothiochromen-3-ylidene)amino] acetate (CID 58527804) is [(E)-(2-methyl-7-naphthalen-2-ylsulfanyl-4-oxothiochromen-3-ylidene)amino] acetate.
What is the SMILES notation for [(E)-(2-methyl-7-naphthalen-2-ylsulfanyl-4-oxothiochromen-3-ylidene)amino] acetate?
The canonical SMILES for [(E)-(2-methyl-7-naphthalen-2-ylsulfanyl-4-oxothiochromen-3-ylidene)amino] acetate is CC(=O)O/N=C1\C(=O)c2ccc(Sc3ccc4ccccc4c3)cc2SC1C.
What is the InChIKey of [(E)-(2-methyl-7-naphthalen-2-ylsulfanyl-4-oxothiochromen-3-ylidene)amino] acetate?
The InChIKey is XHACQQRPXGUVLM-LNVKXUELSA-N. The full InChI is InChI=1S/C22H17NO3S2/c1-13-21(23-26-14(2)24)22(25)19-10-9-18(12-20(19)27-13)28-17-8-7-15-5-3-4-6-16(15)11-17/h3-13H,1-2H3/b23-21-.
What are the key properties of [(E)-(2-methyl-7-naphthalen-2-ylsulfanyl-4-oxothiochromen-3-ylidene)amino] acetate?
[(E)-(2-methyl-7-naphthalen-2-ylsulfanyl-4-oxothiochromen-3-ylidene)amino] acetate has a molecular weight of 407.52 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-methyl-7-naphthalen-2-ylsulfanyl-4-oxothiochromen-3-ylidene)amino] acetate is sourced from PubChem (CID 58527804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).