[(E)-[(Z,2E)-1-(5,6-dihydro-1,3-benzothiazol-2-yl)-2-ethylidenepent-3-enylidene]amino] methanesulfonate

C15H18N2O3S2 — CID 144520992

IUPAC[(E)-[(Z,2E)-1-(5,6-dihydro-1,3-benzothiazol-2-yl)-2-ethylidenepent-3-enylidene]amino] methanesulfonate
SMILESC/C=C\C(=C/C)\C(=N/OS(C)(=O)=O)c1nc2c(s1)=CCCC=2
InChIInChI=1S/C15H18N2O3S2/c1-4-8-11(5-2)14(17-20-22(3,18)19)15-16-12-9-6-7-10-13(12)21-15/h4-5,8-10H,6-7H2,1-3H3/b8-4-,11-5+,17-14+
InChIKeyAPLBMBANOAZWAT-WFQGTQBFSA-N
MW338.45 g/mol
LogP1.70
Rot. Bonds5

About [(E)-[(Z,2E)-1-(5,6-dihydro-1,3-benzothiazol-2-yl)-2-ethylidenepent-3-enylidene]amino] methanesulfonate

[(E)-[(Z,2E)-1-(5,6-dihydro-1,3-benzothiazol-2-yl)-2-ethylidenepent-3-enylidene]amino] methanesulfonate (PubChem CID 144520992) has the molecular formula C15H18N2O3S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is [(E)-[(Z,2E)-1-(5,6-dihydro-1,3-benzothiazol-2-yl)-2-ethylidenepent-3-enylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[(E)-[(Z,2E)-1-(5,6-dihydro-1,3-benzothiazol-2-yl)-2-ethylidenepent-3-enylidene]amino] methanesulfonate
PubChem CID144520992
Molecular FormulaC15H18N2O3S2
Molecular Weight338.45 g/mol
Exact Mass338.08
IUPAC Name[(E)-[(Z,2E)-1-(5,6-dihydro-1,3-benzothiazol-2-yl)-2-ethylidenepent-3-enylidene]amino] methanesulfonate
SMILESC/C=C\C(=C/C)\C(=N/OS(C)(=O)=O)c1nc2c(s1)=CCCC=2
InChIInChI=1S/C15H18N2O3S2/c1-4-8-11(5-2)14(17-20-22(3,18)19)15-16-12-9-6-7-10-13(12)21-15/h4-5,8-10H,6-7H2,1-3H3/b8-4-,11-5+,17-14+
InChIKeyAPLBMBANOAZWAT-WFQGTQBFSA-N
XLogP1.70
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(5Z,6E)-5,6-bis(prop-2-enylidene)thieno[2,3-b]pyridine 1,1-dioxide;ethane
CID 143672120
[(E)-[cyclohexa-1,5-dien-1-yl(5,6-dihydro-1,3-benzothiazol-2-yl)methylidene]amino] cyclohexa-1,3-diene-1-sulfonate
CID 144248807
[(E)-[cyano(5,6-dihydro-1,3-benzothiazol-2-yl)methylidene]amino] methanesulfonate
CID 144520860

Frequently Asked Questions

What is the IUPAC name of [(E)-[(Z,2E)-1-(5,6-dihydro-1,3-benzothiazol-2-yl)-2-ethylidenepent-3-enylidene]amino] methanesulfonate?
The IUPAC name of [(E)-[(Z,2E)-1-(5,6-dihydro-1,3-benzothiazol-2-yl)-2-ethylidenepent-3-enylidene]amino] methanesulfonate (CID 144520992) is [(E)-[(Z,2E)-1-(5,6-dihydro-1,3-benzothiazol-2-yl)-2-ethylidenepent-3-enylidene]amino] methanesulfonate.
What is the SMILES notation for [(E)-[(Z,2E)-1-(5,6-dihydro-1,3-benzothiazol-2-yl)-2-ethylidenepent-3-enylidene]amino] methanesulfonate?
The canonical SMILES for [(E)-[(Z,2E)-1-(5,6-dihydro-1,3-benzothiazol-2-yl)-2-ethylidenepent-3-enylidene]amino] methanesulfonate is C/C=C\C(=C/C)\C(=N/OS(C)(=O)=O)c1nc2c(s1)=CCCC=2.
What is the InChIKey of [(E)-[(Z,2E)-1-(5,6-dihydro-1,3-benzothiazol-2-yl)-2-ethylidenepent-3-enylidene]amino] methanesulfonate?
The InChIKey is APLBMBANOAZWAT-WFQGTQBFSA-N. The full InChI is InChI=1S/C15H18N2O3S2/c1-4-8-11(5-2)14(17-20-22(3,18)19)15-16-12-9-6-7-10-13(12)21-15/h4-5,8-10H,6-7H2,1-3H3/b8-4-,11-5+,17-14+.
What are the key properties of [(E)-[(Z,2E)-1-(5,6-dihydro-1,3-benzothiazol-2-yl)-2-ethylidenepent-3-enylidene]amino] methanesulfonate?
[(E)-[(Z,2E)-1-(5,6-dihydro-1,3-benzothiazol-2-yl)-2-ethylidenepent-3-enylidene]amino] methanesulfonate has a molecular weight of 338.45 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(Z,2E)-1-(5,6-dihydro-1,3-benzothiazol-2-yl)-2-ethylidenepent-3-enylidene]amino] methanesulfonate is sourced from PubChem (CID 144520992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).