2-[[4-(1-pyrrolidin-1-ylethenyl)-2-pyridinyl]amino]-1,3-benzothiazole-6-carbonitrile

C19H17N5S — CID 167017639

IUPAC2-[[4-(1-pyrrolidin-1-ylethenyl)-2-pyridinyl]amino]-1,3-benzothiazole-6-carbonitrile
SMILESC=C(c1ccnc(Nc2nc3ccc(C#N)cc3s2)c1)N1CCCC1
InChIInChI=1S/C19H17N5S/c1-13(24-8-2-3-9-24)15-6-7-21-18(11-15)23-19-22-16-5-4-14(12-20)10-17(16)25-19/h4-7,10-11H,1-3,8-9H2,(H,21,22,23)
InChIKeyJRRCBIPQJBJXQF-UHFFFAOYSA-N
MW347.45 g/mol
LogP4.37
Rot. Bonds4

About 2-[[4-(1-pyrrolidin-1-ylethenyl)-2-pyridinyl]amino]-1,3-benzothiazole-6-carbonitrile

2-[[4-(1-pyrrolidin-1-ylethenyl)-2-pyridinyl]amino]-1,3-benzothiazole-6-carbonitrile (PubChem CID 167017639) has the molecular formula C19H17N5S and a molecular weight of 347.45 g/mol. Its IUPAC name is 2-[[4-(1-pyrrolidin-1-ylethenyl)-2-pyridinyl]amino]-1,3-benzothiazole-6-carbonitrile.

Molecular Properties

Compound Name2-[[4-(1-pyrrolidin-1-ylethenyl)-2-pyridinyl]amino]-1,3-benzothiazole-6-carbonitrile
PubChem CID167017639
Molecular FormulaC19H17N5S
Molecular Weight347.45 g/mol
Exact Mass347.12
IUPAC Name2-[[4-(1-pyrrolidin-1-ylethenyl)-2-pyridinyl]amino]-1,3-benzothiazole-6-carbonitrile
SMILESC=C(c1ccnc(Nc2nc3ccc(C#N)cc3s2)c1)N1CCCC1
InChIInChI=1S/C19H17N5S/c1-13(24-8-2-3-9-24)15-6-7-21-18(11-15)23-19-22-16-5-4-14(12-20)10-17(16)25-19/h4-7,10-11H,1-3,8-9H2,(H,21,22,23)
InChIKeyJRRCBIPQJBJXQF-UHFFFAOYSA-N
XLogP4.37
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(6-cyano-1,3-benzothiazol-2-yl)amino]-N-methyl-N-pyrrolidin-3-ylpyridine-4-carboxamide
CID 90121735
2-[(6-cyano-1,3-benzothiazol-2-yl)amino]-N-[5-(methylamino)pentan-2-yl]pyridine-4-carboxamide
CID 134422564
2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyridine-4-carboxylic acid
CID 29277301
2-[(6-cyano-1,3-benzothiazol-2-yl)amino]-6-methyl-N-pyrrolidin-3-ylpyridine-4-carboxamide
CID 90121835
N-(6-cyano-1,3-benzothiazol-2-yl)benzamide
CID 25259294
ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyridine-4-carboxylate
CID 108773602
2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-N-pyrrolidin-3-ylpyridine-4-carboxamide
CID 90121945
6-[(E)-3-(2-methylidenehydrazinyl)but-2-en-2-yl]-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine
CID 135295283
6-methyl-N-pyridin-2-yl-1,3-benzothiazol-2-amine
CID 132581595
2-[[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]amino]-1,3-benzothiazole-6-carbonitrile;formaldehyde
CID 143516274
5-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile
CID 107926862
6-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-amine
CID 90121792

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-pyrrolidin-1-ylethenyl)-2-pyridinyl]amino]-1,3-benzothiazole-6-carbonitrile?
The IUPAC name of 2-[[4-(1-pyrrolidin-1-ylethenyl)-2-pyridinyl]amino]-1,3-benzothiazole-6-carbonitrile (CID 167017639) is 2-[[4-(1-pyrrolidin-1-ylethenyl)-2-pyridinyl]amino]-1,3-benzothiazole-6-carbonitrile.
What is the SMILES notation for 2-[[4-(1-pyrrolidin-1-ylethenyl)-2-pyridinyl]amino]-1,3-benzothiazole-6-carbonitrile?
The canonical SMILES for 2-[[4-(1-pyrrolidin-1-ylethenyl)-2-pyridinyl]amino]-1,3-benzothiazole-6-carbonitrile is C=C(c1ccnc(Nc2nc3ccc(C#N)cc3s2)c1)N1CCCC1.
What is the InChIKey of 2-[[4-(1-pyrrolidin-1-ylethenyl)-2-pyridinyl]amino]-1,3-benzothiazole-6-carbonitrile?
The InChIKey is JRRCBIPQJBJXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5S/c1-13(24-8-2-3-9-24)15-6-7-21-18(11-15)23-19-22-16-5-4-14(12-20)10-17(16)25-19/h4-7,10-11H,1-3,8-9H2,(H,21,22,23).
What are the key properties of 2-[[4-(1-pyrrolidin-1-ylethenyl)-2-pyridinyl]amino]-1,3-benzothiazole-6-carbonitrile?
2-[[4-(1-pyrrolidin-1-ylethenyl)-2-pyridinyl]amino]-1,3-benzothiazole-6-carbonitrile has a molecular weight of 347.45 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-pyrrolidin-1-ylethenyl)-2-pyridinyl]amino]-1,3-benzothiazole-6-carbonitrile is sourced from PubChem (CID 167017639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).