N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-fluorobenzamide

C19H18FN3O3S — CID 4232529

IUPACN-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-fluorobenzamide
SMILESCOCCn1/c(=N/C(=O)c2cccc(F)c2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C19H18FN3O3S/c1-12(24)21-15-6-7-16-17(11-15)27-19(23(16)8-9-26-2)22-18(25)13-4-3-5-14(20)10-13/h3-7,10-11H,8-9H2,1-2H3,(H,21,24)/b22-19-
InChIKeyDHCSEUQVUDWXTQ-QOCHGBHMSA-N
MW387.44 g/mol
LogP3.19
Rot. Bonds5

About N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-fluorobenzamide

N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-fluorobenzamide (PubChem CID 4232529) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-fluorobenzamide
PubChem CID4232529
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC NameN-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-fluorobenzamide
SMILESCOCCn1/c(=N/C(=O)c2cccc(F)c2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C19H18FN3O3S/c1-12(24)21-15-6-7-16-17(11-15)27-19(23(16)8-9-26-2)22-18(25)13-4-3-5-14(20)10-13/h3-7,10-11H,8-9H2,1-2H3,(H,21,24)/b22-19-
InChIKeyDHCSEUQVUDWXTQ-QOCHGBHMSA-N
XLogP3.19
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-fluorobenzamide?
The IUPAC name of N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-fluorobenzamide (CID 4232529) is N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-fluorobenzamide.
What is the SMILES notation for N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-fluorobenzamide?
The canonical SMILES for N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-fluorobenzamide is COCCn1/c(=N/C(=O)c2cccc(F)c2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-fluorobenzamide?
The InChIKey is DHCSEUQVUDWXTQ-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c1-12(24)21-15-6-7-16-17(11-15)27-19(23(16)8-9-26-2)22-18(25)13-4-3-5-14(20)10-13/h3-7,10-11H,8-9H2,1-2H3,(H,21,24)/b22-19-.
What are the key properties of N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-fluorobenzamide?
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-fluorobenzamide has a molecular weight of 387.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-fluorobenzamide is sourced from PubChem (CID 4232529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).