N-[2-[4-(5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylideneamino)phenyl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine

C21H21FN4S2 — CID 76842836

IUPACN-[2-[4-(5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylideneamino)phenyl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine
SMILESFc1ccc2nc(NCCc3ccc(/N=C4\SCC5CCCN45)cc3)sc2c1
InChIInChI=1S/C21H21FN4S2/c22-15-5-8-18-19(12-15)28-20(25-18)23-10-9-14-3-6-16(7-4-14)24-21-26-11-1-2-17(26)13-27-21/h3-8,12,17H,1-2,9-11,13H2,(H,23,25)/b24-21-
InChIKeyXRNIHJVRLLQLGN-FLFQWRMESA-N
MW412.56 g/mol
LogP5.29
Rot. Bonds5

About N-[2-[4-(5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylideneamino)phenyl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine

N-[2-[4-(5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylideneamino)phenyl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine (PubChem CID 76842836) has the molecular formula C21H21FN4S2 and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[2-[4-(5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylideneamino)phenyl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[2-[4-(5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylideneamino)phenyl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine
PubChem CID76842836
Molecular FormulaC21H21FN4S2
Molecular Weight412.56 g/mol
Exact Mass412.12
IUPAC NameN-[2-[4-(5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylideneamino)phenyl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine
SMILESFc1ccc2nc(NCCc3ccc(/N=C4\SCC5CCCN45)cc3)sc2c1
InChIInChI=1S/C21H21FN4S2/c22-15-5-8-18-19(12-15)28-20(25-18)23-10-9-14-3-6-16(7-4-14)24-21-26-11-1-2-17(26)13-27-21/h3-8,12,17H,1-2,9-11,13H2,(H,23,25)/b24-21-
InChIKeyXRNIHJVRLLQLGN-FLFQWRMESA-N
XLogP5.29
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[2-[4-(5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylideneamino)phenyl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

N-[2-[4-[[(7aS)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]amino]phenyl]ethyl]-5,6-dichloro-1,3-benzothiazol-2-amine
CID 58627870
6-fluoro-N-[2-[4-[[(4R)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 58627972
6-methyl-N-[2-[4-[(3-methyl-1,3-thiazolidin-2-ylidene)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 58627829
N-(2-cyclopentylethyl)-6-fluoro-1,3-benzothiazol-2-amine
CID 79144535
N-(2-cyclobutylethyl)-6-fluoro-1,3-benzothiazol-2-amine
CID 113479111
N-[2-[2-[(E)-[(7aS)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]methyl]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 143137333
6-methoxy-N-[2-[4-[[(4S)-4-methyl-2-thiaspiro[4.4]nonan-3-ylidene]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 143137242
5-fluoro-N-[2-(3-fluorophenyl)ethyl]-1,3-benzothiazol-2-amine
CID 43566520
2-N-[2-[4-(spiro[4.6]undecan-9-ylideneamino)phenyl]ethyl]-1,3-benzothiazole-2,6-diamine;dihydrate
CID 143137328
N'-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191684
6-fluoro-N-[2-(oxolan-3-yl)ethyl]-1,3-benzothiazol-2-amine
CID 114131519
N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-nitro-1,3-benzothiazol-2-amine
CID 118365004

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylideneamino)phenyl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine?
The IUPAC name of N-[2-[4-(5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylideneamino)phenyl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine (CID 76842836) is N-[2-[4-(5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylideneamino)phenyl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[2-[4-(5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylideneamino)phenyl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[2-[4-(5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylideneamino)phenyl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine is Fc1ccc2nc(NCCc3ccc(/N=C4\SCC5CCCN45)cc3)sc2c1.
What is the InChIKey of N-[2-[4-(5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylideneamino)phenyl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine?
The InChIKey is XRNIHJVRLLQLGN-FLFQWRMESA-N. The full InChI is InChI=1S/C21H21FN4S2/c22-15-5-8-18-19(12-15)28-20(25-18)23-10-9-14-3-6-16(7-4-14)24-21-26-11-1-2-17(26)13-27-21/h3-8,12,17H,1-2,9-11,13H2,(H,23,25)/b24-21-.
What are the key properties of N-[2-[4-(5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylideneamino)phenyl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine?
N-[2-[4-(5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylideneamino)phenyl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 412.56 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylideneamino)phenyl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 76842836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).