(4S)-4-(2-methylpropyl)-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one

C22H23N5O3S2 — CID 58628131

IUPAC(4S)-4-(2-methylpropyl)-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one
SMILESCC(C)C[C@@H]1N=C(Nc2ccc(CCNc3nc4ccc([N+](=O)[O-])cc4s3)cc2)SC1=O
InChIInChI=1S/C22H23N5O3S2/c1-13(2)11-18-20(28)32-22(26-18)24-15-5-3-14(4-6-15)9-10-23-21-25-17-8-7-16(27(29)30)12-19(17)31-21/h3-8,12-13,18H,9-11H2,1-2H3,(H,23,25)(H,24,26)/t18-/m0/s1
InChIKeyUTVSIJCIKQKTMJ-SFHVURJKSA-N
MW469.59 g/mol
LogP5.32
Rot. Bonds8

About (4S)-4-(2-methylpropyl)-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one

(4S)-4-(2-methylpropyl)-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one (PubChem CID 58628131) has the molecular formula C22H23N5O3S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is (4S)-4-(2-methylpropyl)-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4S)-4-(2-methylpropyl)-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one
PubChem CID58628131
Molecular FormulaC22H23N5O3S2
Molecular Weight469.59 g/mol
Exact Mass469.12
IUPAC Name(4S)-4-(2-methylpropyl)-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one
SMILESCC(C)C[C@@H]1N=C(Nc2ccc(CCNc3nc4ccc([N+](=O)[O-])cc4s3)cc2)SC1=O
InChIInChI=1S/C22H23N5O3S2/c1-13(2)11-18-20(28)32-22(26-18)24-15-5-3-14(4-6-15)9-10-23-21-25-17-8-7-16(27(29)30)12-19(17)31-21/h3-8,12-13,18H,9-11H2,1-2H3,(H,23,25)(H,24,26)/t18-/m0/s1
InChIKeyUTVSIJCIKQKTMJ-SFHVURJKSA-N
XLogP5.32
TPSA109.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (4S)-4-(2-methylpropyl)-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
(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-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-methyl-4H-1,3-thiazol-5-one
CID 58628098
N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-nitro-1,3-benzothiazol-2-amine
CID 118365004
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
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
6-nitro-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 56575171
N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine
CID 56575673
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
N,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine
CID 56575945
N-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56575135

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-methylpropyl)-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one?
The IUPAC name of (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) is (4S)-4-(2-methylpropyl)-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one.
What is the SMILES notation for (4S)-4-(2-methylpropyl)-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one?
The canonical SMILES for (4S)-4-(2-methylpropyl)-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one is CC(C)C[C@@H]1N=C(Nc2ccc(CCNc3nc4ccc([N+](=O)[O-])cc4s3)cc2)SC1=O.
What is the InChIKey of (4S)-4-(2-methylpropyl)-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one?
The InChIKey is UTVSIJCIKQKTMJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N5O3S2/c1-13(2)11-18-20(28)32-22(26-18)24-15-5-3-14(4-6-15)9-10-23-21-25-17-8-7-16(27(29)30)12-19(17)31-21/h3-8,12-13,18H,9-11H2,1-2H3,(H,23,25)(H,24,26)/t18-/m0/s1.
What are the key properties of (4S)-4-(2-methylpropyl)-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one?
(4S)-4-(2-methylpropyl)-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one has a molecular weight of 469.59 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-methylpropyl)-2-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one is sourced from PubChem (CID 58628131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).