(4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(2S)-butan-2-yl]-4H-imidazol-5-one

C29H29N5O2S — CID 58627799

IUPAC(4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(2S)-butan-2-yl]-4H-imidazol-5-one
SMILESCC[C@H](C)[C@@H]1N=C(Nc2ccc(CCNc3nc4ccccc4s3)cc2)N(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C29H29N5O2S/c1-3-19(2)25-27(36)34(26(35)21-9-5-4-6-10-21)28(33-25)31-22-15-13-20(14-16-22)17-18-30-29-32-23-11-7-8-12-24(23)37-29/h4-16,19,25H,3,17-18H2,1-2H3,(H,30,32)(H,31,33)/t19-,25-/m0/s1
InChIKeyYDDSQQVLVDMBDS-DFBJGRDBSA-N
MW511.65 g/mol
LogP5.82
Rot. Bonds8

About (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(2S)-butan-2-yl]-4H-imidazol-5-one

(4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(2S)-butan-2-yl]-4H-imidazol-5-one (PubChem CID 58627799) has the molecular formula C29H29N5O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(2S)-butan-2-yl]-4H-imidazol-5-one.

Molecular Properties

Compound Name(4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(2S)-butan-2-yl]-4H-imidazol-5-one
PubChem CID58627799
Molecular FormulaC29H29N5O2S
Molecular Weight511.65 g/mol
Exact Mass511.20
IUPAC Name(4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(2S)-butan-2-yl]-4H-imidazol-5-one
SMILESCC[C@H](C)[C@@H]1N=C(Nc2ccc(CCNc3nc4ccccc4s3)cc2)N(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C29H29N5O2S/c1-3-19(2)25-27(36)34(26(35)21-9-5-4-6-10-21)28(33-25)31-22-15-13-20(14-16-22)17-18-30-29-32-23-11-7-8-12-24(23)37-29/h4-16,19,25H,3,17-18H2,1-2H3,(H,30,32)(H,31,33)/t19-,25-/m0/s1
InChIKeyYDDSQQVLVDMBDS-DFBJGRDBSA-N
XLogP5.82
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(4-hydroxyphenyl)methyl]-4H-imidazol-5-one
CID 58628033
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]-4-methyl-4H-1,3-thiazol-5-one
CID 58628098
[2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-(cyclohexylmethyl)-5-hydroxyimidazol-1-yl]-phenylmethanone
CID 91027080
N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 46879650
N-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-N'-(2-oxopropyl)ethanimidamide
CID 143137308
N-[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 58627877
N-[2-[4-[(5-phenyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 46879738
(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-[[4-(2-phosphanylphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 143137295
6-ethylsulfanyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
CID 82548837

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(2S)-butan-2-yl]-4H-imidazol-5-one?
The IUPAC name of (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(2S)-butan-2-yl]-4H-imidazol-5-one (CID 58627799) is (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(2S)-butan-2-yl]-4H-imidazol-5-one.
What is the SMILES notation for (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(2S)-butan-2-yl]-4H-imidazol-5-one?
The canonical SMILES for (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(2S)-butan-2-yl]-4H-imidazol-5-one is CC[C@H](C)[C@@H]1N=C(Nc2ccc(CCNc3nc4ccccc4s3)cc2)N(C(=O)c2ccccc2)C1=O.
What is the InChIKey of (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(2S)-butan-2-yl]-4H-imidazol-5-one?
The InChIKey is YDDSQQVLVDMBDS-DFBJGRDBSA-N. The full InChI is InChI=1S/C29H29N5O2S/c1-3-19(2)25-27(36)34(26(35)21-9-5-4-6-10-21)28(33-25)31-22-15-13-20(14-16-22)17-18-30-29-32-23-11-7-8-12-24(23)37-29/h4-16,19,25H,3,17-18H2,1-2H3,(H,30,32)(H,31,33)/t19-,25-/m0/s1.
What are the key properties of (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(2S)-butan-2-yl]-4H-imidazol-5-one?
(4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(2S)-butan-2-yl]-4H-imidazol-5-one has a molecular weight of 511.65 g/mol, XLogP of 5.82, 8 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]-1-benzoyl-4-[(2S)-butan-2-yl]-4H-imidazol-5-one is sourced from PubChem (CID 58627799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).