N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-bromothiophene-2-carboxamide

C17H12BrN3O2S2 — CID 4613619

IUPACN-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-bromothiophene-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C17H12BrN3O2S2/c1-3-8-21-12-5-4-11(19-10(2)22)9-14(12)25-17(21)20-16(23)13-6-7-15(18)24-13/h1,4-7,9H,8H2,2H3,(H,19,22)/b20-17-
InChIKeyPSGLVQYZLDGGAF-JZJYNLBNSA-N
MW434.34 g/mol
LogP3.86
Rot. Bonds3

About N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-bromothiophene-2-carboxamide

N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-bromothiophene-2-carboxamide (PubChem CID 4613619) has the molecular formula C17H12BrN3O2S2 and a molecular weight of 434.34 g/mol. Its IUPAC name is N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-bromothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-bromothiophene-2-carboxamide
PubChem CID4613619
Molecular FormulaC17H12BrN3O2S2
Molecular Weight434.34 g/mol
Exact Mass432.96
IUPAC NameN-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-bromothiophene-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C17H12BrN3O2S2/c1-3-8-21-12-5-4-11(19-10(2)22)9-14(12)25-17(21)20-16(23)13-6-7-15(18)24-13/h1,4-7,9H,8H2,2H3,(H,19,22)/b20-17-
InChIKeyPSGLVQYZLDGGAF-JZJYNLBNSA-N
XLogP3.86
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.34
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-bromothiophene-2-carboxamide?
The IUPAC name of N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-bromothiophene-2-carboxamide (CID 4613619) is N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-bromothiophene-2-carboxamide.
What is the SMILES notation for N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-bromothiophene-2-carboxamide?
The canonical SMILES for N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-bromothiophene-2-carboxamide is C#CCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-bromothiophene-2-carboxamide?
The InChIKey is PSGLVQYZLDGGAF-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H12BrN3O2S2/c1-3-8-21-12-5-4-11(19-10(2)22)9-14(12)25-17(21)20-16(23)13-6-7-15(18)24-13/h1,4-7,9H,8H2,2H3,(H,19,22)/b20-17-.
What are the key properties of N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-bromothiophene-2-carboxamide?
N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-bromothiophene-2-carboxamide has a molecular weight of 434.34 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-bromothiophene-2-carboxamide is sourced from PubChem (CID 4613619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).