(3S)-N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine

C21H26ClN3O3S2 — CID 98161545

IUPAC(3S)-N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
SMILESC#CCN(Cc1cs/c(=N\c2cccc(Cl)c2)n1CCCOC)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H26ClN3O3S2/c1-3-9-24(19-8-12-30(26,27)16-19)14-20-15-29-21(25(20)10-5-11-28-2)23-18-7-4-6-17(22)13-18/h1,4,6-7,13,15,19H,5,8-12,14,16H2,2H3/b23-21-/t19-/m0/s1
InChIKeyXVHVHAMVYMXAMI-XHEFNCKESA-N
MW468.04 g/mol
LogP3.09
Rot. Bonds9

About (3S)-N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine

(3S)-N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine (PubChem CID 98161545) has the molecular formula C21H26ClN3O3S2 and a molecular weight of 468.04 g/mol. Its IUPAC name is (3S)-N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
PubChem CID98161545
Molecular FormulaC21H26ClN3O3S2
Molecular Weight468.04 g/mol
Exact Mass467.11
IUPAC Name(3S)-N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
SMILESC#CCN(Cc1cs/c(=N\c2cccc(Cl)c2)n1CCCOC)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H26ClN3O3S2/c1-3-9-24(19-8-12-30(26,27)16-19)14-20-15-29-21(25(20)10-5-11-28-2)23-18-7-4-6-17(22)13-18/h1,4,6-7,13,15,19H,5,8-12,14,16H2,2H3/b23-21-/t19-/m0/s1
InChIKeyXVHVHAMVYMXAMI-XHEFNCKESA-N
XLogP3.09
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.04
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine 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-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
CID 55437565
2-[4-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-ethylacetamide
CID 47075337
(3R)-N-[(3-chlorothiophen-2-yl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
CID 100701769
1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine
CID 84593347
(3R)-1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine
CID 97157233
(3R)-N-[(4-bromophenyl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
CID 95139501
2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid
CID 129365619
(3S)-N-[(2-chloro-4-pyridinyl)methyl]-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine
CID 95173139
2-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzamide
CID 103764437
N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide
CID 41301092
N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide
CID 3834147
(3R)-N-[2-(3-chlorophenoxy)ethyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 97085930

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine?
The IUPAC name of (3S)-N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine (CID 98161545) is (3S)-N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine.
What is the SMILES notation for (3S)-N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine?
The canonical SMILES for (3S)-N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine is C#CCN(Cc1cs/c(=N\c2cccc(Cl)c2)n1CCCOC)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine?
The InChIKey is XVHVHAMVYMXAMI-XHEFNCKESA-N. The full InChI is InChI=1S/C21H26ClN3O3S2/c1-3-9-24(19-8-12-30(26,27)16-19)14-20-15-29-21(25(20)10-5-11-28-2)23-18-7-4-6-17(22)13-18/h1,4,6-7,13,15,19H,5,8-12,14,16H2,2H3/b23-21-/t19-/m0/s1.
What are the key properties of (3S)-N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine?
(3S)-N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine has a molecular weight of 468.04 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine is sourced from PubChem (CID 98161545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).