N-(1,3-benzothiazol-6-yl)-4-bromo-1-cyclopropylpyrrole-2-carboxamide

C15H12BrN3OS — CID 107805814

IUPACN-(1,3-benzothiazol-6-yl)-4-bromo-1-cyclopropylpyrrole-2-carboxamide
SMILESO=C(Nc1ccc2ncsc2c1)c1cc(Br)cn1C1CC1
InChIInChI=1S/C15H12BrN3OS/c16-9-5-13(19(7-9)11-2-3-11)15(20)18-10-1-4-12-14(6-10)21-8-17-12/h1,4-8,11H,2-3H2,(H,18,20)
InChIKeyDGFRKOIBTBWQNO-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.45
Rot. Bonds3

About N-(1,3-benzothiazol-6-yl)-4-bromo-1-cyclopropylpyrrole-2-carboxamide

N-(1,3-benzothiazol-6-yl)-4-bromo-1-cyclopropylpyrrole-2-carboxamide (PubChem CID 107805814) has the molecular formula C15H12BrN3OS and a molecular weight of 362.25 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-yl)-4-bromo-1-cyclopropylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-yl)-4-bromo-1-cyclopropylpyrrole-2-carboxamide
PubChem CID107805814
Molecular FormulaC15H12BrN3OS
Molecular Weight362.25 g/mol
Exact Mass360.99
IUPAC NameN-(1,3-benzothiazol-6-yl)-4-bromo-1-cyclopropylpyrrole-2-carboxamide
SMILESO=C(Nc1ccc2ncsc2c1)c1cc(Br)cn1C1CC1
InChIInChI=1S/C15H12BrN3OS/c16-9-5-13(19(7-9)11-2-3-11)15(20)18-10-1-4-12-14(6-10)21-8-17-12/h1,4-8,11H,2-3H2,(H,18,20)
InChIKeyDGFRKOIBTBWQNO-UHFFFAOYSA-N
XLogP4.45
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-yl)-4-bromo-1-cyclopropylpyrrole-2-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-6-yl)-4-bromo-1-cyclopropylpyrrole-2-carboxamide (CID 107805814) is N-(1,3-benzothiazol-6-yl)-4-bromo-1-cyclopropylpyrrole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-6-yl)-4-bromo-1-cyclopropylpyrrole-2-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-6-yl)-4-bromo-1-cyclopropylpyrrole-2-carboxamide is O=C(Nc1ccc2ncsc2c1)c1cc(Br)cn1C1CC1.
What is the InChIKey of N-(1,3-benzothiazol-6-yl)-4-bromo-1-cyclopropylpyrrole-2-carboxamide?
The InChIKey is DGFRKOIBTBWQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3OS/c16-9-5-13(19(7-9)11-2-3-11)15(20)18-10-1-4-12-14(6-10)21-8-17-12/h1,4-8,11H,2-3H2,(H,18,20).
What are the key properties of N-(1,3-benzothiazol-6-yl)-4-bromo-1-cyclopropylpyrrole-2-carboxamide?
N-(1,3-benzothiazol-6-yl)-4-bromo-1-cyclopropylpyrrole-2-carboxamide has a molecular weight of 362.25 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-6-yl)-4-bromo-1-cyclopropylpyrrole-2-carboxamide is sourced from PubChem (CID 107805814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).