4-[2-[2-acetamido-5-[(Z,2Z)-2-ethylidene-5-methylsulfonylpent-3-enyl]-1,3-thiazol-4-yl]ethyl]-N-(diaminomethylidene)benzamide

C23H29N5O4S2 — CID 143109745

IUPAC4-[2-[2-acetamido-5-[(Z,2Z)-2-ethylidene-5-methylsulfonylpent-3-enyl]-1,3-thiazol-4-yl]ethyl]-N-(diaminomethylidene)benzamide
SMILESC/C=C(\C=C/CS(C)(=O)=O)Cc1sc(NC(C)=O)nc1CCc1ccc(C(=O)N=C(N)N)cc1
InChIInChI=1S/C23H29N5O4S2/c1-4-16(6-5-13-34(3,31)32)14-20-19(27-23(33-20)26-15(2)29)12-9-17-7-10-18(11-8-17)21(30)28-22(24)25/h4-8,10-11H,9,12-14H2,1-3H3,(H,26,27,29)(H4,24,25,28,30)/b6-5-,16-4+
InChIKeyRDRHSCIYFNDWLK-QRHXCOLQSA-N
MW503.65 g/mol
LogP2.39
Rot. Bonds10

About 4-[2-[2-acetamido-5-[(Z,2Z)-2-ethylidene-5-methylsulfonylpent-3-enyl]-1,3-thiazol-4-yl]ethyl]-N-(diaminomethylidene)benzamide

4-[2-[2-acetamido-5-[(Z,2Z)-2-ethylidene-5-methylsulfonylpent-3-enyl]-1,3-thiazol-4-yl]ethyl]-N-(diaminomethylidene)benzamide (PubChem CID 143109745) has the molecular formula C23H29N5O4S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 4-[2-[2-acetamido-5-[(Z,2Z)-2-ethylidene-5-methylsulfonylpent-3-enyl]-1,3-thiazol-4-yl]ethyl]-N-(diaminomethylidene)benzamide.

Molecular Properties

Compound Name4-[2-[2-acetamido-5-[(Z,2Z)-2-ethylidene-5-methylsulfonylpent-3-enyl]-1,3-thiazol-4-yl]ethyl]-N-(diaminomethylidene)benzamide
PubChem CID143109745
Molecular FormulaC23H29N5O4S2
Molecular Weight503.65 g/mol
Exact Mass503.17
IUPAC Name4-[2-[2-acetamido-5-[(Z,2Z)-2-ethylidene-5-methylsulfonylpent-3-enyl]-1,3-thiazol-4-yl]ethyl]-N-(diaminomethylidene)benzamide
SMILESC/C=C(\C=C/CS(C)(=O)=O)Cc1sc(NC(C)=O)nc1CCc1ccc(C(=O)N=C(N)N)cc1
InChIInChI=1S/C23H29N5O4S2/c1-4-16(6-5-13-34(3,31)32)14-20-19(27-23(33-20)26-15(2)29)12-9-17-7-10-18(11-8-17)21(30)28-22(24)25/h4-8,10-11H,9,12-14H2,1-3H3,(H,26,27,29)(H4,24,25,28,30)/b6-5-,16-4+
InChIKeyRDRHSCIYFNDWLK-QRHXCOLQSA-N
XLogP2.39
TPSA157.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[2-[2-acetamido-5-[(Z,2Z)-2-ethylidene-5-methylsulfonylpent-3-enyl]-1,3-thiazol-4-yl]ethyl]-N-(diaminomethylidene)benzamide 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

N-[[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N-methyl-4-methylsulfonylbenzamide
CID 11706391
methyl 4-[[2-acetamido-4-[2-[4-[(diaminomethylideneamino)methyl]phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate
CID 58659607
N-[4-[2-(4-aminophenyl)ethyl]-5-[[4-[3-(dimethylamino)prop-2-enylsulfonyl]phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 175253709
2-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid
CID 86616200
N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 154455345
[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl] acetate
CID 87845143
4-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylbenzamide
CID 87985613
2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[2-(dimethylamino)-2-oxoethylidene]-1,3-thiazole-5-carboxamide
CID 143109778
N-[5-[(dimethylamino)methyl]-4-[2-[4-(methylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;methanimidamide
CID 142927507
O-methyl N-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminocarbamothioate;hydroiodide
CID 141229615
[4-[[2-acetamido-4-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinate
CID 174485516
[4-[2-[2-acetamido-5-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid
CID 87760285

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-acetamido-5-[(Z,2Z)-2-ethylidene-5-methylsulfonylpent-3-enyl]-1,3-thiazol-4-yl]ethyl]-N-(diaminomethylidene)benzamide?
The IUPAC name of 4-[2-[2-acetamido-5-[(Z,2Z)-2-ethylidene-5-methylsulfonylpent-3-enyl]-1,3-thiazol-4-yl]ethyl]-N-(diaminomethylidene)benzamide (CID 143109745) is 4-[2-[2-acetamido-5-[(Z,2Z)-2-ethylidene-5-methylsulfonylpent-3-enyl]-1,3-thiazol-4-yl]ethyl]-N-(diaminomethylidene)benzamide.
What is the SMILES notation for 4-[2-[2-acetamido-5-[(Z,2Z)-2-ethylidene-5-methylsulfonylpent-3-enyl]-1,3-thiazol-4-yl]ethyl]-N-(diaminomethylidene)benzamide?
The canonical SMILES for 4-[2-[2-acetamido-5-[(Z,2Z)-2-ethylidene-5-methylsulfonylpent-3-enyl]-1,3-thiazol-4-yl]ethyl]-N-(diaminomethylidene)benzamide is C/C=C(\C=C/CS(C)(=O)=O)Cc1sc(NC(C)=O)nc1CCc1ccc(C(=O)N=C(N)N)cc1.
What is the InChIKey of 4-[2-[2-acetamido-5-[(Z,2Z)-2-ethylidene-5-methylsulfonylpent-3-enyl]-1,3-thiazol-4-yl]ethyl]-N-(diaminomethylidene)benzamide?
The InChIKey is RDRHSCIYFNDWLK-QRHXCOLQSA-N. The full InChI is InChI=1S/C23H29N5O4S2/c1-4-16(6-5-13-34(3,31)32)14-20-19(27-23(33-20)26-15(2)29)12-9-17-7-10-18(11-8-17)21(30)28-22(24)25/h4-8,10-11H,9,12-14H2,1-3H3,(H,26,27,29)(H4,24,25,28,30)/b6-5-,16-4+.
What are the key properties of 4-[2-[2-acetamido-5-[(Z,2Z)-2-ethylidene-5-methylsulfonylpent-3-enyl]-1,3-thiazol-4-yl]ethyl]-N-(diaminomethylidene)benzamide?
4-[2-[2-acetamido-5-[(Z,2Z)-2-ethylidene-5-methylsulfonylpent-3-enyl]-1,3-thiazol-4-yl]ethyl]-N-(diaminomethylidene)benzamide has a molecular weight of 503.65 g/mol, XLogP of 2.39, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-acetamido-5-[(Z,2Z)-2-ethylidene-5-methylsulfonylpent-3-enyl]-1,3-thiazol-4-yl]ethyl]-N-(diaminomethylidene)benzamide is sourced from PubChem (CID 143109745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).