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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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).