N-[2-[4-[(1Z)-buta-1,3-dienyl]-3,3-dimethyl-2H-pyrrol-1-yl]phenyl]-5-chloro-1,3-benzothiazol-2-amine

C23H22ClN3S — CID 143386577

About N-[2-[4-[(1Z)-buta-1,3-dienyl]-3,3-dimethyl-2H-pyrrol-1-yl]phenyl]-5-chloro-1,3-benzothiazol-2-amine

N-[2-[4-[(1Z)-buta-1,3-dienyl]-3,3-dimethyl-2H-pyrrol-1-yl]phenyl]-5-chloro-1,3-benzothiazol-2-amine (PubChem CID 143386577) has the molecular formula C23H22ClN3S and a molecular weight of 407.97 g/mol. Its IUPAC name is N-[2-[4-[(1Z)-buta-1,3-dienyl]-3,3-dimethyl-2H-pyrrol-1-yl]phenyl]-5-chloro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[2-[4-[(1Z)-buta-1,3-dienyl]-3,3-dimethyl-2H-pyrrol-1-yl]phenyl]-5-chloro-1,3-benzothiazol-2-amine
• PubChem CID: 143386577
• Molecular Formula: C23H22ClN3S
• Molecular Weight: 407.97 g/mol
• Exact Mass: 407.12
• IUPAC Name: N-[2-[4-[(1Z)-buta-1,3-dienyl]-3,3-dimethyl-2H-pyrrol-1-yl]phenyl]-5-chloro-1,3-benzothiazol-2-amine
• SMILES: C=C/C=C\C1=CN(c2ccccc2Nc2nc3cc(Cl)ccc3s2)CC1(C)C
• InChI: InChI=1S/C23H22ClN3S/c1-4-5-8-16-14-27(15-23(16,2)3)20-10-7-6-9-18(20)25-22-26-19-13-17(24)11-12-21(19)28-22/h4-14H,1,15H2,2-3H3,(H,25,26)/b8-5-
• InChIKey: DRHWIDLVUDAYKA-YVMONPNESA-N
• XLogP: 7.17
• TPSA: 28.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.97
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(1Z)-buta-1,3-dienyl]-3,3-dimethyl-2H-pyrrol-1-yl]phenyl]-5-chloro-1,3-benzothiazol-2-amine?

The IUPAC name of N-[2-[4-[(1Z)-buta-1,3-dienyl]-3,3-dimethyl-2H-pyrrol-1-yl]phenyl]-5-chloro-1,3-benzothiazol-2-amine (CID 143386577) is N-[2-[4-[(1Z)-buta-1,3-dienyl]-3,3-dimethyl-2H-pyrrol-1-yl]phenyl]-5-chloro-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-[2-[4-[(1Z)-buta-1,3-dienyl]-3,3-dimethyl-2H-pyrrol-1-yl]phenyl]-5-chloro-1,3-benzothiazol-2-amine?

The canonical SMILES for N-[2-[4-[(1Z)-buta-1,3-dienyl]-3,3-dimethyl-2H-pyrrol-1-yl]phenyl]-5-chloro-1,3-benzothiazol-2-amine is C=C/C=C\C1=CN(c2ccccc2Nc2nc3cc(Cl)ccc3s2)CC1(C)C.

What is the InChIKey of N-[2-[4-[(1Z)-buta-1,3-dienyl]-3,3-dimethyl-2H-pyrrol-1-yl]phenyl]-5-chloro-1,3-benzothiazol-2-amine?

The InChIKey is DRHWIDLVUDAYKA-YVMONPNESA-N. The full InChI is InChI=1S/C23H22ClN3S/c1-4-5-8-16-14-27(15-23(16,2)3)20-10-7-6-9-18(20)25-22-26-19-13-17(24)11-12-21(19)28-22/h4-14H,1,15H2,2-3H3,(H,25,26)/b8-5-.

What are the key properties of N-[2-[4-[(1Z)-buta-1,3-dienyl]-3,3-dimethyl-2H-pyrrol-1-yl]phenyl]-5-chloro-1,3-benzothiazol-2-amine?

N-[2-[4-[(1Z)-buta-1,3-dienyl]-3,3-dimethyl-2H-pyrrol-1-yl]phenyl]-5-chloro-1,3-benzothiazol-2-amine has a molecular weight of 407.97 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(1Z)-buta-1,3-dienyl]-3,3-dimethyl-2H-pyrrol-1-yl]phenyl]-5-chloro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 143386577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).