sodium (Z)-(1-carbamoyl-5-chloro-2-oxoindol-3-ylidene)-thiophen-2-ylmethanolate

C14H8ClN2NaO3S — CID 23663989

IUPACsodium (Z)-(1-carbamoyl-5-chloro-2-oxoindol-3-ylidene)-thiophen-2-ylmethanolate
SMILESNC(=O)N1C(=O)/C(=C(\[O-])c2cccs2)c2cc(Cl)ccc21.[Na+]
InChIInChI=1S/C14H9ClN2O3S.Na/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(16)20)12(18)10-2-1-5-21-10;/h1-6,18H,(H2,16,20);/q;+1/p-1/b12-11-;
InChIKeyVCSAHSDZAKGXAT-AFEZEDKISA-M
MW342.74 g/mol
LogP-0.94
Rot. Bonds1

About sodium (Z)-(1-carbamoyl-5-chloro-2-oxoindol-3-ylidene)-thiophen-2-ylmethanolate

sodium (Z)-(1-carbamoyl-5-chloro-2-oxoindol-3-ylidene)-thiophen-2-ylmethanolate (PubChem CID 23663989) has the molecular formula C14H8ClN2NaO3S and a molecular weight of 342.74 g/mol. Its IUPAC name is sodium (Z)-(1-carbamoyl-5-chloro-2-oxoindol-3-ylidene)-thiophen-2-ylmethanolate.

Molecular Properties

Compound Namesodium (Z)-(1-carbamoyl-5-chloro-2-oxoindol-3-ylidene)-thiophen-2-ylmethanolate
PubChem CID23663989
Molecular FormulaC14H8ClN2NaO3S
Molecular Weight342.74 g/mol
Exact Mass341.98
IUPAC Namesodium (Z)-(1-carbamoyl-5-chloro-2-oxoindol-3-ylidene)-thiophen-2-ylmethanolate
SMILESNC(=O)N1C(=O)/C(=C(\[O-])c2cccs2)c2cc(Cl)ccc21.[Na+]
InChIInChI=1S/C14H9ClN2O3S.Na/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(16)20)12(18)10-2-1-5-21-10;/h1-6,18H,(H2,16,20);/q;+1/p-1/b12-11-;
InChIKeyVCSAHSDZAKGXAT-AFEZEDKISA-M
XLogP-0.94
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (Z)-(1-carbamoyl-5-chloro-2-oxoindol-3-ylidene)-thiophen-2-ylmethanolate?
The IUPAC name of sodium (Z)-(1-carbamoyl-5-chloro-2-oxoindol-3-ylidene)-thiophen-2-ylmethanolate (CID 23663989) is sodium (Z)-(1-carbamoyl-5-chloro-2-oxoindol-3-ylidene)-thiophen-2-ylmethanolate.
What is the SMILES notation for sodium (Z)-(1-carbamoyl-5-chloro-2-oxoindol-3-ylidene)-thiophen-2-ylmethanolate?
The canonical SMILES for sodium (Z)-(1-carbamoyl-5-chloro-2-oxoindol-3-ylidene)-thiophen-2-ylmethanolate is NC(=O)N1C(=O)/C(=C(\[O-])c2cccs2)c2cc(Cl)ccc21.[Na+].
What is the InChIKey of sodium (Z)-(1-carbamoyl-5-chloro-2-oxoindol-3-ylidene)-thiophen-2-ylmethanolate?
The InChIKey is VCSAHSDZAKGXAT-AFEZEDKISA-M. The full InChI is InChI=1S/C14H9ClN2O3S.Na/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(16)20)12(18)10-2-1-5-21-10;/h1-6,18H,(H2,16,20);/q;+1/p-1/b12-11-;.
What are the key properties of sodium (Z)-(1-carbamoyl-5-chloro-2-oxoindol-3-ylidene)-thiophen-2-ylmethanolate?
sodium (Z)-(1-carbamoyl-5-chloro-2-oxoindol-3-ylidene)-thiophen-2-ylmethanolate has a molecular weight of 342.74 g/mol, XLogP of -0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-(1-carbamoyl-5-chloro-2-oxoindol-3-ylidene)-thiophen-2-ylmethanolate is sourced from PubChem (CID 23663989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).