1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-N-(1,3-thiazol-4-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide

C27H25Cl2N5OS2 — CID 123704135

IUPAC1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-N-(1,3-thiazol-4-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide
SMILESO=C(NCc1cscn1)N1CC2(CCN(CC=Cc3ccc(Cl)c(Cl)c3)CC2)c2c1ccc1scnc21
InChIInChI=1S/C27H25Cl2N5OS2/c28-20-4-3-18(12-21(20)29)2-1-9-33-10-7-27(8-11-33)15-34(26(35)30-13-19-14-36-16-31-19)22-5-6-23-25(24(22)27)32-17-37-23/h1-6,12,14,16-17H,7-11,13,15H2,(H,30,35)
InChIKeyXYZLPOFJSRIJEG-UHFFFAOYSA-N
MW570.57 g/mol
LogP6.84
Rot. Bonds5

About 1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-N-(1,3-thiazol-4-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide

1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-N-(1,3-thiazol-4-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide (PubChem CID 123704135) has the molecular formula C27H25Cl2N5OS2 and a molecular weight of 570.57 g/mol. Its IUPAC name is 1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-N-(1,3-thiazol-4-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide.

Molecular Properties

Compound Name1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-N-(1,3-thiazol-4-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide
PubChem CID123704135
Molecular FormulaC27H25Cl2N5OS2
Molecular Weight570.57 g/mol
Exact Mass569.09
IUPAC Name1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-N-(1,3-thiazol-4-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide
SMILESO=C(NCc1cscn1)N1CC2(CCN(CC=Cc3ccc(Cl)c(Cl)c3)CC2)c2c1ccc1scnc21
InChIInChI=1S/C27H25Cl2N5OS2/c28-20-4-3-18(12-21(20)29)2-1-9-33-10-7-27(8-11-33)15-34(26(35)30-13-19-14-36-16-31-19)22-5-6-23-25(24(22)27)32-17-37-23/h1-6,12,14,16-17H,7-11,13,15H2,(H,30,35)
InChIKeyXYZLPOFJSRIJEG-UHFFFAOYSA-N
XLogP6.84
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.57
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-N-(1,3-thiazol-4-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide?
The IUPAC name of 1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-N-(1,3-thiazol-4-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide (CID 123704135) is 1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-N-(1,3-thiazol-4-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide.
What is the SMILES notation for 1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-N-(1,3-thiazol-4-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide?
The canonical SMILES for 1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-N-(1,3-thiazol-4-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide is O=C(NCc1cscn1)N1CC2(CCN(CC=Cc3ccc(Cl)c(Cl)c3)CC2)c2c1ccc1scnc21.
What is the InChIKey of 1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-N-(1,3-thiazol-4-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide?
The InChIKey is XYZLPOFJSRIJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N5OS2/c28-20-4-3-18(12-21(20)29)2-1-9-33-10-7-27(8-11-33)15-34(26(35)30-13-19-14-36-16-31-19)22-5-6-23-25(24(22)27)32-17-37-23/h1-6,12,14,16-17H,7-11,13,15H2,(H,30,35).
What are the key properties of 1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-N-(1,3-thiazol-4-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide?
1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-N-(1,3-thiazol-4-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide has a molecular weight of 570.57 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-N-(1,3-thiazol-4-ylmethyl)spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide is sourced from PubChem (CID 123704135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).