N-[3-(1,3-benzothiazole-2-carbonylamino)-4-pyridinyl]-1,3-benzothiazole-2-carboxamide

C21H13N5O2S2 — CID 3308592

IUPACN-[3-(1,3-benzothiazole-2-carbonylamino)-4-pyridinyl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(Nc1ccncc1NC(=O)c1nc2ccccc2s1)c1nc2ccccc2s1
InChIInChI=1S/C21H13N5O2S2/c27-18(20-25-13-5-1-3-7-16(13)29-20)23-12-9-10-22-11-15(12)24-19(28)21-26-14-6-2-4-8-17(14)30-21/h1-11H,(H,24,28)(H,22,23,27)
InChIKeyLOOITYNMQYPPMK-UHFFFAOYSA-N
MW431.50 g/mol
LogP4.81
Rot. Bonds4

About N-[3-(1,3-benzothiazole-2-carbonylamino)-4-pyridinyl]-1,3-benzothiazole-2-carboxamide

N-[3-(1,3-benzothiazole-2-carbonylamino)-4-pyridinyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 3308592) has the molecular formula C21H13N5O2S2 and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazole-2-carbonylamino)-4-pyridinyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazole-2-carbonylamino)-4-pyridinyl]-1,3-benzothiazole-2-carboxamide
PubChem CID3308592
Molecular FormulaC21H13N5O2S2
Molecular Weight431.50 g/mol
Exact Mass431.05
IUPAC NameN-[3-(1,3-benzothiazole-2-carbonylamino)-4-pyridinyl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(Nc1ccncc1NC(=O)c1nc2ccccc2s1)c1nc2ccccc2s1
InChIInChI=1S/C21H13N5O2S2/c27-18(20-25-13-5-1-3-7-16(13)29-20)23-12-9-10-22-11-15(12)24-19(28)21-26-14-6-2-4-8-17(14)30-21/h1-11H,(H,24,28)(H,22,23,27)
InChIKeyLOOITYNMQYPPMK-UHFFFAOYSA-N
XLogP4.81
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methylphenyl)-1,3-benzothiazole-2-carboxamide
CID 2445261
N-(2-fluorophenyl)-1,3-benzothiazole-2-carboxamide
CID 5124389
N-phenyl-1,3-benzothiazole-2-carboxamide
CID 900706
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-1,3-benzothiazole-2-carboxamide
CID 117074219
N-(5-fluoro-2-hydroxyphenyl)-1,3-benzothiazole-2-carboxamide
CID 118657800
N-(2-methyl-4-pyridinyl)-1,3-benzothiazole-2-carboxamide
CID 110700628
N-(2,4-dimethoxypyrimidin-5-yl)-1,3-benzothiazole-2-carboxamide
CID 122304064
N-[2-(pyrazine-2-carbonylamino)ethyl]-1,3-benzothiazole-2-carboxamide
CID 30370261
N-(4-methoxyphenyl)-1,3-benzothiazole-2-carboxamide
CID 724615
2-(1,3-benzothiazole-2-carbonylamino)-4-(2-phenylethyl)benzoic acid
CID 67342631
N-(1,3-benzothiazol-5-yl)-1,3-benzothiazole-2-carboxamide
CID 18585512

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazole-2-carbonylamino)-4-pyridinyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazole-2-carbonylamino)-4-pyridinyl]-1,3-benzothiazole-2-carboxamide (CID 3308592) is N-[3-(1,3-benzothiazole-2-carbonylamino)-4-pyridinyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazole-2-carbonylamino)-4-pyridinyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazole-2-carbonylamino)-4-pyridinyl]-1,3-benzothiazole-2-carboxamide is O=C(Nc1ccncc1NC(=O)c1nc2ccccc2s1)c1nc2ccccc2s1.
What is the InChIKey of N-[3-(1,3-benzothiazole-2-carbonylamino)-4-pyridinyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is LOOITYNMQYPPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5O2S2/c27-18(20-25-13-5-1-3-7-16(13)29-20)23-12-9-10-22-11-15(12)24-19(28)21-26-14-6-2-4-8-17(14)30-21/h1-11H,(H,24,28)(H,22,23,27).
What are the key properties of N-[3-(1,3-benzothiazole-2-carbonylamino)-4-pyridinyl]-1,3-benzothiazole-2-carboxamide?
N-[3-(1,3-benzothiazole-2-carbonylamino)-4-pyridinyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazole-2-carbonylamino)-4-pyridinyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 3308592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).