(4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-methyl-4H-1,3-thiazol-5-one

C19H18N4OS2 — CID 58628098

IUPAC(4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-methyl-4H-1,3-thiazol-5-one
SMILESC[C@@H]1N=C(Nc2ccc(CCNc3nc4ccccc4s3)cc2)SC1=O
InChIInChI=1S/C19H18N4OS2/c1-12-17(24)26-19(21-12)22-14-8-6-13(7-9-14)10-11-20-18-23-15-4-2-3-5-16(15)25-18/h2-9,12H,10-11H2,1H3,(H,20,23)(H,21,22)/t12-/m0/s1
InChIKeyKMPPXEMQVVUNIC-LBPRGKRZSA-N
MW382.51 g/mol
LogP4.38
Rot. Bonds5

About (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-methyl-4H-1,3-thiazol-5-one

(4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-methyl-4H-1,3-thiazol-5-one (PubChem CID 58628098) has the molecular formula C19H18N4OS2 and a molecular weight of 382.51 g/mol. Its IUPAC name is (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-methyl-4H-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-methyl-4H-1,3-thiazol-5-one
PubChem CID58628098
Molecular FormulaC19H18N4OS2
Molecular Weight382.51 g/mol
Exact Mass382.09
IUPAC Name(4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-methyl-4H-1,3-thiazol-5-one
SMILESC[C@@H]1N=C(Nc2ccc(CCNc3nc4ccccc4s3)cc2)SC1=O
InChIInChI=1S/C19H18N4OS2/c1-12-17(24)26-19(21-12)22-14-8-6-13(7-9-14)10-11-20-18-23-15-4-2-3-5-16(15)25-18/h2-9,12H,10-11H2,1H3,(H,20,23)(H,21,22)/t12-/m0/s1
InChIKeyKMPPXEMQVVUNIC-LBPRGKRZSA-N
XLogP4.38
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-methyl-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one
CID 58627956
N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 46879650
(4S)-4-benzyl-2-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one
CID 59852381
(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
N-[2-[4-[(5-phenyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 46879738
N-[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 58627877
(4S)-4-(2-methylpropyl)-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one
CID 58628131
(4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(2S)-butan-2-yl]-4H-imidazol-5-one
CID 58627799
ethyl (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-[(4-hydroxyphenyl)methyl]-5-oxo-4H-imidazole-1-carboxylate
CID 58627770
(4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(4-hydroxyphenyl)methyl]-4H-imidazol-5-one
CID 58628033
N-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-N'-(2-oxopropyl)ethanimidamide
CID 143137308
N-[2-[4-[[4-(2-phosphanylphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 143137295

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-methyl-4H-1,3-thiazol-5-one?
The IUPAC name of (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-methyl-4H-1,3-thiazol-5-one (CID 58628098) is (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-methyl-4H-1,3-thiazol-5-one.
What is the SMILES notation for (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-methyl-4H-1,3-thiazol-5-one?
The canonical SMILES for (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-methyl-4H-1,3-thiazol-5-one is C[C@@H]1N=C(Nc2ccc(CCNc3nc4ccccc4s3)cc2)SC1=O.
What is the InChIKey of (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-methyl-4H-1,3-thiazol-5-one?
The InChIKey is KMPPXEMQVVUNIC-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18N4OS2/c1-12-17(24)26-19(21-12)22-14-8-6-13(7-9-14)10-11-20-18-23-15-4-2-3-5-16(15)25-18/h2-9,12H,10-11H2,1H3,(H,20,23)(H,21,22)/t12-/m0/s1.
What are the key properties of (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-methyl-4H-1,3-thiazol-5-one?
(4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-methyl-4H-1,3-thiazol-5-one has a molecular weight of 382.51 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-methyl-4H-1,3-thiazol-5-one is sourced from PubChem (CID 58628098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).