ethane;3-[3-[4-[[1-(5-fluoro-2-methyl-1,3-benzothiazol-7-yl)ethenylamino]methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

C36H36FN7S — CID 171496158

About ethane;3-[3-[4-[[1-(5-fluoro-2-methyl-1,3-benzothiazol-7-yl)ethenylamino]methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

ethane;3-[3-[4-[[1-(5-fluoro-2-methyl-1,3-benzothiazol-7-yl)ethenylamino]methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (PubChem CID 171496158) has the molecular formula C36H36FN7S and a molecular weight of 617.80 g/mol. Its IUPAC name is ethane;3-[3-[4-[[1-(5-fluoro-2-methyl-1,3-benzothiazol-7-yl)ethenylamino]methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: ethane;3-[3-[4-[[1-(5-fluoro-2-methyl-1,3-benzothiazol-7-yl)ethenylamino]methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
• PubChem CID: 171496158
• Molecular Formula: C36H36FN7S
• Molecular Weight: 617.80 g/mol
• Exact Mass: 617.27
• IUPAC Name: ethane;3-[3-[4-[[1-(5-fluoro-2-methyl-1,3-benzothiazol-7-yl)ethenylamino]methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
• SMILES: C=C(NCc1ccc(-n2c(-c3cccnc3N)nc3ccc(C(/C=C\C)=C/C)nc32)cc1)c1cc(F)cc2nc(C)sc12.CC
• InChI: InChI=1S/C34H30FN7S.C2H6/c1-5-8-23(6-2)28-14-15-29-34(40-28)42(33(41-29)26-9-7-16-37-32(26)36)25-12-10-22(11-13-25)19-38-20(3)27-17-24(35)18-30-31(27)43-21(4)39-30;1-2/h5-18,38H,3,19H2,1-2,4H3,(H2,36,37);1-2H3/b8-5-,23-6+
• InChIKey: DJDVOAJYIDCPSY-QAOPHOADSA-N
• XLogP: 8.89
• TPSA: 94.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.80
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;3-[3-[4-[[1-(5-fluoro-2-methyl-1,3-benzothiazol-7-yl)ethenylamino]methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The IUPAC name of ethane;3-[3-[4-[[1-(5-fluoro-2-methyl-1,3-benzothiazol-7-yl)ethenylamino]methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (CID 171496158) is ethane;3-[3-[4-[[1-(5-fluoro-2-methyl-1,3-benzothiazol-7-yl)ethenylamino]methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

What is the SMILES notation for ethane;3-[3-[4-[[1-(5-fluoro-2-methyl-1,3-benzothiazol-7-yl)ethenylamino]methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The canonical SMILES for ethane;3-[3-[4-[[1-(5-fluoro-2-methyl-1,3-benzothiazol-7-yl)ethenylamino]methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is C=C(NCc1ccc(-n2c(-c3cccnc3N)nc3ccc(C(/C=C\C)=C/C)nc32)cc1)c1cc(F)cc2nc(C)sc12.CC.

What is the InChIKey of ethane;3-[3-[4-[[1-(5-fluoro-2-methyl-1,3-benzothiazol-7-yl)ethenylamino]methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The InChIKey is DJDVOAJYIDCPSY-QAOPHOADSA-N. The full InChI is InChI=1S/C34H30FN7S.C2H6/c1-5-8-23(6-2)28-14-15-29-34(40-28)42(33(41-29)26-9-7-16-37-32(26)36)25-12-10-22(11-13-25)19-38-20(3)27-17-24(35)18-30-31(27)43-21(4)39-30;1-2/h5-18,38H,3,19H2,1-2,4H3,(H2,36,37);1-2H3/b8-5-,23-6+;.

What are the key properties of ethane;3-[3-[4-[[1-(5-fluoro-2-methyl-1,3-benzothiazol-7-yl)ethenylamino]methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

ethane;3-[3-[4-[[1-(5-fluoro-2-methyl-1,3-benzothiazol-7-yl)ethenylamino]methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine has a molecular weight of 617.80 g/mol, XLogP of 8.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-[3-[4-[[1-(5-fluoro-2-methyl-1,3-benzothiazol-7-yl)ethenylamino]methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is sourced from PubChem (CID 171496158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).