ethyl 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetate

C16H14N2O3S2 — CID 135420784

IUPACethyl 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetate
SMILESCCOC(=O)Cn1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S
InChIInChI=1S/C16H14N2O3S2/c1-2-21-14(19)9-18-15(20)13(23-16(18)22)7-10-8-17-12-6-4-3-5-11(10)12/h3-8,20H,2,9H2,1H3/b10-7+
InChIKeyBMRCWFVAXCBLGM-JXMROGBWSA-N
MW346.43 g/mol
LogP3.80
Rot. Bonds4

About ethyl 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetate

ethyl 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetate (PubChem CID 135420784) has the molecular formula C16H14N2O3S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is ethyl 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetate
PubChem CID135420784
Molecular FormulaC16H14N2O3S2
Molecular Weight346.43 g/mol
Exact Mass346.04
IUPAC Nameethyl 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetate
SMILESCCOC(=O)Cn1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S
InChIInChI=1S/C16H14N2O3S2/c1-2-21-14(19)9-18-15(20)13(23-16(18)22)7-10-8-17-12-6-4-3-5-11(10)12/h3-8,20H,2,9H2,1H3/b10-7+
InChIKeyBMRCWFVAXCBLGM-JXMROGBWSA-N
XLogP3.80
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetate (CID 135420784) is ethyl 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetate is CCOC(=O)Cn1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S.
What is the InChIKey of ethyl 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetate?
The InChIKey is BMRCWFVAXCBLGM-JXMROGBWSA-N. The full InChI is InChI=1S/C16H14N2O3S2/c1-2-21-14(19)9-18-15(20)13(23-16(18)22)7-10-8-17-12-6-4-3-5-11(10)12/h3-8,20H,2,9H2,1H3/b10-7+.
What are the key properties of ethyl 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetate?
ethyl 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetate has a molecular weight of 346.43 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetate is sourced from PubChem (CID 135420784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).