N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

C21H14ClF2N3O2S — CID 25050394

IUPACN-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)N(Cc1c[n+]([O-])cc2c(F)c(F)ccc12)c1cccc(Cl)c1
InChIInChI=1S/C21H14ClF2N3O2S/c1-12-20(30-11-25-12)21(28)27(15-4-2-3-14(22)7-15)9-13-8-26(29)10-17-16(13)5-6-18(23)19(17)24/h2-8,10-11H,9H2,1H3
InChIKeyIAZZGPMUNCIVOE-UHFFFAOYSA-N
MW445.88 g/mol
LogP5.02
Rot. Bonds4

About N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 25050394) has the molecular formula C21H14ClF2N3O2S and a molecular weight of 445.88 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID25050394
Molecular FormulaC21H14ClF2N3O2S
Molecular Weight445.88 g/mol
Exact Mass445.05
IUPAC NameN-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)N(Cc1c[n+]([O-])cc2c(F)c(F)ccc12)c1cccc(Cl)c1
InChIInChI=1S/C21H14ClF2N3O2S/c1-12-20(30-11-25-12)21(28)27(15-4-2-3-14(22)7-15)9-13-8-26(29)10-17-16(13)5-6-18(23)19(17)24/h2-8,10-11H,9H2,1H3
InChIKeyIAZZGPMUNCIVOE-UHFFFAOYSA-N
XLogP5.02
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.88
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 25050394) is N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)N(Cc1c[n+]([O-])cc2c(F)c(F)ccc12)c1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is IAZZGPMUNCIVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N3O2S/c1-12-20(30-11-25-12)21(28)27(15-4-2-3-14(22)7-15)9-13-8-26(29)10-17-16(13)5-6-18(23)19(17)24/h2-8,10-11H,9H2,1H3.
What are the key properties of N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 445.88 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25050394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).