6-fluoro-N-[2-[4-[[(4R)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine

C19H19FN4S2 — CID 58627972

IUPAC6-fluoro-N-[2-[4-[[(4R)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
SMILESC[C@@H]1CSC(Nc2ccc(CCNc3nc4ccc(F)cc4s3)cc2)=N1
InChIInChI=1S/C19H19FN4S2/c1-12-11-25-19(22-12)23-15-5-2-13(3-6-15)8-9-21-18-24-16-7-4-14(20)10-17(16)26-18/h2-7,10,12H,8-9,11H2,1H3,(H,21,24)(H,22,23)/t12-/m1/s1
InChIKeyBBIVYWUFZNQNBW-GFCCVEGCSA-N
MW386.52 g/mol
LogP4.99
Rot. Bonds5

About 6-fluoro-N-[2-[4-[[(4R)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine

6-fluoro-N-[2-[4-[[(4R)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine (PubChem CID 58627972) has the molecular formula C19H19FN4S2 and a molecular weight of 386.52 g/mol. Its IUPAC name is 6-fluoro-N-[2-[4-[[(4R)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-fluoro-N-[2-[4-[[(4R)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
PubChem CID58627972
Molecular FormulaC19H19FN4S2
Molecular Weight386.52 g/mol
Exact Mass386.10
IUPAC Name6-fluoro-N-[2-[4-[[(4R)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
SMILESC[C@@H]1CSC(Nc2ccc(CCNc3nc4ccc(F)cc4s3)cc2)=N1
InChIInChI=1S/C19H19FN4S2/c1-12-11-25-19(22-12)23-15-5-2-13(3-6-15)8-9-21-18-24-16-7-4-14(20)10-17(16)26-18/h2-7,10,12H,8-9,11H2,1H3,(H,21,24)(H,22,23)/t12-/m1/s1
InChIKeyBBIVYWUFZNQNBW-GFCCVEGCSA-N
XLogP4.99
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5,6-dichloro-N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 58627769
6-methoxy-N-[2-[4-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 58628052
N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 46879650
6-methylsulfonyl-N-[2-[4-[[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 58628117
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
N-(4-butylphenyl)-4-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 43440181
(4S)-4-methyl-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one
CID 58627956
(4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-methyl-4H-1,3-thiazol-5-one
CID 58628098
5,6-dichloro-N-[2-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 46879646
(4S)-2-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4-(2-methylpropyl)-4H-1,3-thiazol-5-one
CID 59852385
4-methoxy-N-[2-[4-[(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 58627873
N-(2-cyclobutylethyl)-6-fluoro-1,3-benzothiazol-2-amine
CID 113479111

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[2-[4-[[(4R)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 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) is 6-fluoro-N-[2-[4-[[(4R)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-fluoro-N-[2-[4-[[(4R)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-fluoro-N-[2-[4-[[(4R)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine is C[C@@H]1CSC(Nc2ccc(CCNc3nc4ccc(F)cc4s3)cc2)=N1.
What is the InChIKey of 6-fluoro-N-[2-[4-[[(4R)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?
The InChIKey is BBIVYWUFZNQNBW-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19FN4S2/c1-12-11-25-19(22-12)23-15-5-2-13(3-6-15)8-9-21-18-24-16-7-4-14(20)10-17(16)26-18/h2-7,10,12H,8-9,11H2,1H3,(H,21,24)(H,22,23)/t12-/m1/s1.
What are the key properties of 6-fluoro-N-[2-[4-[[(4R)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?
6-fluoro-N-[2-[4-[[(4R)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 386.52 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[2-[4-[[(4R)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 58627972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).