S-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate

C15H18N2O4S2 — CID 3602823

IUPACS-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate
SMILESCOCCn1/c(=N/C(=O)CSC(C)=O)sc2cc(OC)ccc21
InChIInChI=1S/C15H18N2O4S2/c1-10(18)22-9-14(19)16-15-17(6-7-20-2)12-5-4-11(21-3)8-13(12)23-15/h4-5,8H,6-7,9H2,1-3H3/b16-15-
InChIKeyBBSFZMDBGDKYHQ-NXVVXOECSA-N
MW354.45 g/mol
LogP2.06
Rot. Bonds6

About S-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate

S-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate (PubChem CID 3602823) has the molecular formula C15H18N2O4S2 and a molecular weight of 354.45 g/mol. Its IUPAC name is S-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate
PubChem CID3602823
Molecular FormulaC15H18N2O4S2
Molecular Weight354.45 g/mol
Exact Mass354.07
IUPAC NameS-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate
SMILESCOCCn1/c(=N/C(=O)CSC(C)=O)sc2cc(OC)ccc21
InChIInChI=1S/C15H18N2O4S2/c1-10(18)22-9-14(19)16-15-17(6-7-20-2)12-5-4-11(21-3)8-13(12)23-15/h4-5,8H,6-7,9H2,1-3H3/b16-15-
InChIKeyBBSFZMDBGDKYHQ-NXVVXOECSA-N
XLogP2.06
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate (CID 3602823) is S-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate is COCCn1/c(=N/C(=O)CSC(C)=O)sc2cc(OC)ccc21.
What is the InChIKey of S-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate?
The InChIKey is BBSFZMDBGDKYHQ-NXVVXOECSA-N. The full InChI is InChI=1S/C15H18N2O4S2/c1-10(18)22-9-14(19)16-15-17(6-7-20-2)12-5-4-11(21-3)8-13(12)23-15/h4-5,8H,6-7,9H2,1-3H3/b16-15-.
What are the key properties of S-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate?
S-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate has a molecular weight of 354.45 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 3602823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).