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

C22H23N3S2 — CID 143137333

IUPACN-[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
SMILESC(=C1/SC[C@@H]2CCCN12)\c1ccccc1CCNc1nc2ccccc2s1
InChIInChI=1S/C22H23N3S2/c1-2-7-17(14-21-25-13-5-8-18(25)15-26-21)16(6-1)11-12-23-22-24-19-9-3-4-10-20(19)27-22/h1-4,6-7,9-10,14,18H,5,8,11-13,15H2,(H,23,24)/b21-14+/t18-/m0/s1
InChIKeyBSKIXKXFKCKRAQ-SXZORUHJSA-N
MW393.58 g/mol
LogP5.46
Rot. Bonds5

About 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

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 (PubChem CID 143137333) has the molecular formula C22H23N3S2 and a molecular weight of 393.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID143137333
Molecular FormulaC22H23N3S2
Molecular Weight393.58 g/mol
Exact Mass393.13
IUPAC NameN-[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
SMILESC(=C1/SC[C@@H]2CCCN12)\c1ccccc1CCNc1nc2ccccc2s1
InChIInChI=1S/C22H23N3S2/c1-2-7-17(14-21-25-13-5-8-18(25)15-26-21)16(6-1)11-12-23-22-24-19-9-3-4-10-20(19)27-22/h1-4,6-7,9-10,14,18H,5,8,11-13,15H2,(H,23,24)/b21-14+/t18-/m0/s1
InChIKeyBSKIXKXFKCKRAQ-SXZORUHJSA-N
XLogP5.46
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.58
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-amine
CID 60666991
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
N-(cyclopentylmethyl)-1,3-benzothiazol-2-amine
CID 12741817
2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride
CID 44537905
N-[2-[2-[[(4S)-4-(1H-imidazol-5-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 58627779
N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 24710896
3-(1,3-benzothiazol-2-ylamino)propane-1-thiol
CID 101455251
N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 46879650
2-(1,3-benzothiazol-2-ylamino)-N-(cyclobutylmethyl)ethanesulfonamide
CID 133295840
2-(1,3-benzothiazol-2-ylamino)-1-pyrrolidin-1-ylethanone
CID 112683781
[2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-(cyclohexylmethyl)-5-hydroxyimidazol-1-yl]-phenylmethanone
CID 91027080

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C(=C1/SC[C@@H]2CCCN12)\c1ccccc1CCNc1nc2ccccc2s1.
What is the InChIKey of 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?
The InChIKey is BSKIXKXFKCKRAQ-SXZORUHJSA-N. The full InChI is InChI=1S/C22H23N3S2/c1-2-7-17(14-21-25-13-5-8-18(25)15-26-21)16(6-1)11-12-23-22-24-19-9-3-4-10-20(19)27-22/h1-4,6-7,9-10,14,18H,5,8,11-13,15H2,(H,23,24)/b21-14+/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 393.58 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143137333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).