(E)-3-[5-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-cyanoprop-2-enoic acid

C14H7N3O3S3 — CID 136595164

IUPAC(E)-3-[5-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\n1c(O)c(-c2nc3ccccc3s2)sc1=S)C(=O)O
InChIInChI=1S/C14H7N3O3S3/c15-5-7(13(19)20)6-17-12(18)10(23-14(17)21)11-16-8-3-1-2-4-9(8)22-11/h1-4,6,18H,(H,19,20)/b7-6+
InChIKeyTWDZINFQKHYMLL-VOTSOKGWSA-N
MW361.43 g/mol
LogP3.71
Rot. Bonds3

About (E)-3-[5-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-cyanoprop-2-enoic acid

(E)-3-[5-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-cyanoprop-2-enoic acid (PubChem CID 136595164) has the molecular formula C14H7N3O3S3 and a molecular weight of 361.43 g/mol. Its IUPAC name is (E)-3-[5-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-cyanoprop-2-enoic acid
PubChem CID136595164
Molecular FormulaC14H7N3O3S3
Molecular Weight361.43 g/mol
Exact Mass360.96
IUPAC Name(E)-3-[5-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\n1c(O)c(-c2nc3ccccc3s2)sc1=S)C(=O)O
InChIInChI=1S/C14H7N3O3S3/c15-5-7(13(19)20)6-17-12(18)10(23-14(17)21)11-16-8-3-1-2-4-9(8)22-11/h1-4,6,18H,(H,19,20)/b7-6+
InChIKeyTWDZINFQKHYMLL-VOTSOKGWSA-N
XLogP3.71
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[5-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-cyanoprop-2-enoic acid (CID 136595164) is (E)-3-[5-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-cyanoprop-2-enoic acid is N#C/C(=C\n1c(O)c(-c2nc3ccccc3s2)sc1=S)C(=O)O.
What is the InChIKey of (E)-3-[5-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is TWDZINFQKHYMLL-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H7N3O3S3/c15-5-7(13(19)20)6-17-12(18)10(23-14(17)21)11-16-8-3-1-2-4-9(8)22-11/h1-4,6,18H,(H,19,20)/b7-6+.
What are the key properties of (E)-3-[5-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[5-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 361.43 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 136595164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).