3-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid

C16H14N2O3S2 — CID 135648335

IUPAC3-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
SMILESCC1=Nc2ccccc2/C1=C/c1sc(=S)n(CCC(=O)O)c1O
InChIInChI=1S/C16H14N2O3S2/c1-9-11(10-4-2-3-5-12(10)17-9)8-13-15(21)18(16(22)23-13)7-6-14(19)20/h2-5,8,21H,6-7H2,1H3,(H,19,20)/b11-8+
InChIKeyVJKIXDPGIOWVPN-DHZHZOJOSA-N
MW346.43 g/mol
LogP4.11
Rot. Bonds4

About 3-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid

3-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid (PubChem CID 135648335) has the molecular formula C16H14N2O3S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
PubChem CID135648335
Molecular FormulaC16H14N2O3S2
Molecular Weight346.43 g/mol
Exact Mass346.04
IUPAC Name3-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
SMILESCC1=Nc2ccccc2/C1=C/c1sc(=S)n(CCC(=O)O)c1O
InChIInChI=1S/C16H14N2O3S2/c1-9-11(10-4-2-3-5-12(10)17-9)8-13-15(21)18(16(22)23-13)7-6-14(19)20/h2-5,8,21H,6-7H2,1H3,(H,19,20)/b11-8+
InChIKeyVJKIXDPGIOWVPN-DHZHZOJOSA-N
XLogP4.11
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid?
The IUPAC name of 3-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid (CID 135648335) is 3-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid?
The canonical SMILES for 3-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid is CC1=Nc2ccccc2/C1=C/c1sc(=S)n(CCC(=O)O)c1O.
What is the InChIKey of 3-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid?
The InChIKey is VJKIXDPGIOWVPN-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H14N2O3S2/c1-9-11(10-4-2-3-5-12(10)17-9)8-13-15(21)18(16(22)23-13)7-6-14(19)20/h2-5,8,21H,6-7H2,1H3,(H,19,20)/b11-8+.
What are the key properties of 3-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid?
3-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid has a molecular weight of 346.43 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid is sourced from PubChem (CID 135648335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).