2-[[4-[3-[4-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;cyclohexane;2-methylpropane

C35H45N3O5S2 — CID 159935084

IUPAC2-[[4-[3-[4-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;cyclohexane;2-methylpropane
SMILESC1CCCCC1.CC(C)C.O=C(CCc1ccc(C(=O)NCCS(=O)(=O)O)cc1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C25H23N3O5S2.C6H12.C4H10/c29-23(14-7-17-5-8-18(9-6-17)24(30)26-15-16-35(31,32)33)27-20-12-10-19(11-13-20)25-28-21-3-1-2-4-22(21)34-25;1-2-4-6-5-3-1;1-4(2)3/h1-6,8-13H,7,14-16H2,(H,26,30)(H,27,29)(H,31,32,33);1-6H2;4H,1-3H3
InChIKeyOADKQZWZWMZECA-UHFFFAOYSA-N
MW651.90 g/mol
LogP8.16
Rot. Bonds9

About 2-[[4-[3-[4-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;cyclohexane;2-methylpropane

2-[[4-[3-[4-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;cyclohexane;2-methylpropane (PubChem CID 159935084) has the molecular formula C35H45N3O5S2 and a molecular weight of 651.90 g/mol. Its IUPAC name is 2-[[4-[3-[4-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;cyclohexane;2-methylpropane.

Molecular Properties

Compound Name2-[[4-[3-[4-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;cyclohexane;2-methylpropane
PubChem CID159935084
Molecular FormulaC35H45N3O5S2
Molecular Weight651.90 g/mol
Exact Mass651.28
IUPAC Name2-[[4-[3-[4-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;cyclohexane;2-methylpropane
SMILESC1CCCCC1.CC(C)C.O=C(CCc1ccc(C(=O)NCCS(=O)(=O)O)cc1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C25H23N3O5S2.C6H12.C4H10/c29-23(14-7-17-5-8-18(9-6-17)24(30)26-15-16-35(31,32)33)27-20-12-10-19(11-13-20)25-28-21-3-1-2-4-22(21)34-25;1-2-4-6-5-3-1;1-4(2)3/h1-6,8-13H,7,14-16H2,(H,26,30)(H,27,29)(H,31,32,33);1-6H2;4H,1-3H3
InChIKeyOADKQZWZWMZECA-UHFFFAOYSA-N
XLogP8.16
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.90
LogP ≤ 58.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 17359922
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylbutanamide
CID 2216354
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(1-hydroxy-2-methylpropyl)amino]butanamide
CID 174362978
N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-bromopentanamide
CID 68701204
3-(benzenesulfonamido)-N-[4-(1,3-benzothiazol-2-yl)phenyl]propanamide
CID 112764595
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide
CID 168524270
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 55530367
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(dimethylamino)benzamide
CID 23996486
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-ethoxybenzamide
CID 1050063
N-(2-phenylethyl)-4-(3-phenylpropanoylamino)benzamide
CID 1296529
N-[4-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-4-oxobutyl]benzamide
CID 39777158
4-(butanoylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 2952764

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;cyclohexane;2-methylpropane?
The IUPAC name of 2-[[4-[3-[4-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;cyclohexane;2-methylpropane (CID 159935084) is 2-[[4-[3-[4-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;cyclohexane;2-methylpropane.
What is the SMILES notation for 2-[[4-[3-[4-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;cyclohexane;2-methylpropane?
The canonical SMILES for 2-[[4-[3-[4-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;cyclohexane;2-methylpropane is C1CCCCC1.CC(C)C.O=C(CCc1ccc(C(=O)NCCS(=O)(=O)O)cc1)Nc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[[4-[3-[4-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;cyclohexane;2-methylpropane?
The InChIKey is OADKQZWZWMZECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S2.C6H12.C4H10/c29-23(14-7-17-5-8-18(9-6-17)24(30)26-15-16-35(31,32)33)27-20-12-10-19(11-13-20)25-28-21-3-1-2-4-22(21)34-25;1-2-4-6-5-3-1;1-4(2)3/h1-6,8-13H,7,14-16H2,(H,26,30)(H,27,29)(H,31,32,33);1-6H2;4H,1-3H3.
What are the key properties of 2-[[4-[3-[4-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;cyclohexane;2-methylpropane?
2-[[4-[3-[4-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;cyclohexane;2-methylpropane has a molecular weight of 651.90 g/mol, XLogP of 8.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[4-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid;cyclohexane;2-methylpropane is sourced from PubChem (CID 159935084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).